4-[(1S)-1-[[5-(4-fluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid

C26H20F4N4O3 — CID 155560334

IUPAC4-[(1S)-1-[[5-(4-fluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(-c2ccc(F)cc2)nnn1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H20F4N4O3/c1-15(17-4-6-19(7-5-17)25(36)37)31-24(35)23-22(18-8-12-21(27)13-9-18)32-33-34(23)14-16-2-10-20(11-3-16)26(28,29)30/h2-13,15H,14H2,1H3,(H,31,35)(H,36,37)/t15-/m0/s1
InChIKeyJVYAXGJDYLWKJS-HNNXBMFYSA-N
MW512.46 g/mol
LogP5.34
Rot. Bonds7

About 4-[(1S)-1-[[5-(4-fluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[5-(4-fluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 155560334) has the molecular formula C26H20F4N4O3 and a molecular weight of 512.46 g/mol. Its IUPAC name is 4-[(1S)-1-[[5-(4-fluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[5-(4-fluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID155560334
Molecular FormulaC26H20F4N4O3
Molecular Weight512.46 g/mol
Exact Mass512.15
IUPAC Name4-[(1S)-1-[[5-(4-fluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(-c2ccc(F)cc2)nnn1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H20F4N4O3/c1-15(17-4-6-19(7-5-17)25(36)37)31-24(35)23-22(18-8-12-21(27)13-9-18)32-33-34(23)14-16-2-10-20(11-3-16)26(28,29)30/h2-13,15H,14H2,1H3,(H,31,35)(H,36,37)/t15-/m0/s1
InChIKeyJVYAXGJDYLWKJS-HNNXBMFYSA-N
XLogP5.34
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.46
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(1S)-1-[[5-(4-fluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

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4-[(1S)-1-[[5-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
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4-[(1S)-1-[[5-cyclopropyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
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4-[(1S)-1-[[5-(3,6-dihydro-2H-pyran-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[5-(4-fluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[5-(4-fluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid (CID 155560334) is 4-[(1S)-1-[[5-(4-fluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[5-(4-fluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[5-(4-fluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1c(-c2ccc(F)cc2)nnn1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[5-(4-fluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is JVYAXGJDYLWKJS-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H20F4N4O3/c1-15(17-4-6-19(7-5-17)25(36)37)31-24(35)23-22(18-8-12-21(27)13-9-18)32-33-34(23)14-16-2-10-20(11-3-16)26(28,29)30/h2-13,15H,14H2,1H3,(H,31,35)(H,36,37)/t15-/m0/s1.
What are the key properties of 4-[(1S)-1-[[5-(4-fluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[5-(4-fluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 512.46 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[5-(4-fluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 155560334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).