NS3728   

GtoPdb Ligand ID: 4273

Synonyms: NS 3728 | NS-3728
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 95.59
Molecular weight 493.99
XLogP 5.47
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES O=C(Nc1ccc(cc1c1[nH]nnn1)Br)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Isomeric SMILES O=C(Nc1ccc(cc1c1[nH]nnn1)Br)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI InChI=1S/C16H9BrF6N6O/c17-9-1-2-12(11(6-9)13-26-28-29-27-13)25-14(30)24-10-4-7(15(18,19)20)3-8(5-10)16(21,22)23/h1-6H,(H2,24,25,30)(H,26,27,28,29)
InChI Key AEFYFGMSRKDXHZ-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]urea
Synonyms
NS 3728 | NS-3728
Database Links
CAS Registry No. 265646-85-3 (source: Scifinder)
GtoPdb PubChem SID 178101090
PubChem CID 10005966
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