2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(2,3-difluorophenyl)methyl]benzamide

C28H21ClF5N7O3 — CID 155165817

IUPAC2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(2,3-difluorophenyl)methyl]benzamide
SMILESO=C(NCc1cccc(F)c1F)c1ccccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)n1
InChIInChI=1S/C28H21ClF5N7O3/c29-18-10-8-16(9-11-18)25-38-40(27(44)39(25)13-22(42)28(32,33)34)14-23-36-15-41(37-23)21-7-2-1-5-19(21)26(43)35-12-17-4-3-6-20(30)24(17)31/h1-11,15,22,42H,12-14H2,(H,35,43)
InChIKeyGEQBLJIOMFQRNQ-UHFFFAOYSA-N
MW633.97 g/mol
LogP4.13
Rot. Bonds9

About 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(2,3-difluorophenyl)methyl]benzamide

2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(2,3-difluorophenyl)methyl]benzamide (PubChem CID 155165817) has the molecular formula C28H21ClF5N7O3 and a molecular weight of 633.97 g/mol. Its IUPAC name is 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(2,3-difluorophenyl)methyl]benzamide.

Molecular Properties

Compound Name2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(2,3-difluorophenyl)methyl]benzamide
PubChem CID155165817
Molecular FormulaC28H21ClF5N7O3
Molecular Weight633.97 g/mol
Exact Mass633.13
IUPAC Name2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(2,3-difluorophenyl)methyl]benzamide
SMILESO=C(NCc1cccc(F)c1F)c1ccccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)n1
InChIInChI=1S/C28H21ClF5N7O3/c29-18-10-8-16(9-11-18)25-38-40(27(44)39(25)13-22(42)28(32,33)34)14-23-36-15-41(37-23)21-7-2-1-5-19(21)26(43)35-12-17-4-3-6-20(30)24(17)31/h1-11,15,22,42H,12-14H2,(H,35,43)
InChIKeyGEQBLJIOMFQRNQ-UHFFFAOYSA-N
XLogP4.13
TPSA119.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.97
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(2,3-difluorophenyl)methyl]benzamide with MolForge

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Related Compounds

4-chloro-N-[6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]benzamide
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5-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-methyl-1,2,4-triazol-4-yl)benzamide
CID 57511664
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-chloro-N-[(3-ethylphenyl)methyl]-2-(3-methyl-1,2,4-triazol-4-yl)benzamide
CID 58998754
5-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-methyl-1,2,4-triazol-4-yl)benzamide
CID 68609820
N-[3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-chloro-N-[(3-ethylphenyl)methyl]-2-(3-methyl-1,2,4-triazol-4-yl)benzamide
CID 72485297
5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-(3-fluorophenyl)-1,2,4-triazole-3-carboxamide
CID 132088424
5-[[3-(4-Chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-(3-fluorophenyl)-1,2,4-triazole-3-carboxamide
CID 132088426
methyl 5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[2-(methylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 132088428
Methyl 5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(methylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 132088430
5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[2-(methylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 132088440
5-[[3-(4-Chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(methylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 132088441
3-[5-carbamoyl-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]pyridine-4-carboxamide
CID 132088508

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(2,3-difluorophenyl)methyl]benzamide?
The IUPAC name of 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(2,3-difluorophenyl)methyl]benzamide (CID 155165817) is 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(2,3-difluorophenyl)methyl]benzamide.
What is the SMILES notation for 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(2,3-difluorophenyl)methyl]benzamide?
The canonical SMILES for 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(2,3-difluorophenyl)methyl]benzamide is O=C(NCc1cccc(F)c1F)c1ccccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)n1.
What is the InChIKey of 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(2,3-difluorophenyl)methyl]benzamide?
The InChIKey is GEQBLJIOMFQRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClF5N7O3/c29-18-10-8-16(9-11-18)25-38-40(27(44)39(25)13-22(42)28(32,33)34)14-23-36-15-41(37-23)21-7-2-1-5-19(21)26(43)35-12-17-4-3-6-20(30)24(17)31/h1-11,15,22,42H,12-14H2,(H,35,43).
What are the key properties of 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(2,3-difluorophenyl)methyl]benzamide?
2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(2,3-difluorophenyl)methyl]benzamide has a molecular weight of 633.97 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(2,3-difluorophenyl)methyl]benzamide is sourced from PubChem (CID 155165817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).