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

C26H21F3N4O3 — CID 155529786

IUPAC4-[(1S)-1-[[5-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(-c2ccccc2)nnn1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H21F3N4O3/c1-16(18-9-11-20(12-10-18)25(35)36)30-24(34)23-22(19-5-3-2-4-6-19)31-32-33(23)15-17-7-13-21(14-8-17)26(27,28)29/h2-14,16H,15H2,1H3,(H,30,34)(H,35,36)/t16-/m0/s1
InChIKeyLBPJOXVWKUHDNV-INIZCTEOSA-N
MW494.47 g/mol
LogP5.20
Rot. Bonds7

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

4-[(1S)-1-[[5-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 155529786) has the molecular formula C26H21F3N4O3 and a molecular weight of 494.47 g/mol. Its IUPAC name is 4-[(1S)-1-[[5-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[5-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID155529786
Molecular FormulaC26H21F3N4O3
Molecular Weight494.47 g/mol
Exact Mass494.16
IUPAC Name4-[(1S)-1-[[5-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(-c2ccccc2)nnn1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H21F3N4O3/c1-16(18-9-11-20(12-10-18)25(35)36)30-24(34)23-22(19-5-3-2-4-6-19)31-32-33(23)15-17-7-13-21(14-8-17)26(27,28)29/h2-14,16H,15H2,1H3,(H,30,34)(H,35,36)/t16-/m0/s1
InChIKeyLBPJOXVWKUHDNV-INIZCTEOSA-N
XLogP5.20
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.47
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-[(1S)-1-[[3-[(4-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155528854
4-[1-[[5-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175206160
4-[(1S)-1-[[5-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155559571
ethyl 4-[(1S)-1-[[5-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoate
CID 163214766
4-[(1S)-1-[[6-(3,5-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175932797
4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155529710
4-[(1S)-1-[[6-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid
CID 176773148
4-[(1S)-1-[[2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]imidazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175276062
4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]indazole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772577
4-[(1S)-1-[[5-(1-methylpyrazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772051
4-[(1S)-1-[[1,5-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 149120573
4-[(1S)-1-[[5-(3-methylsulfonylphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176773182

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[5-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[5-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid (CID 155529786) is 4-[(1S)-1-[[5-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[5-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[5-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1c(-c2ccccc2)nnn1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[5-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is LBPJOXVWKUHDNV-INIZCTEOSA-N. The full InChI is InChI=1S/C26H21F3N4O3/c1-16(18-9-11-20(12-10-18)25(35)36)30-24(34)23-22(19-5-3-2-4-6-19)31-32-33(23)15-17-7-13-21(14-8-17)26(27,28)29/h2-14,16H,15H2,1H3,(H,30,34)(H,35,36)/t16-/m0/s1.
What are the key properties of 4-[(1S)-1-[[5-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[5-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 494.47 g/mol, XLogP of 5.20, 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-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 155529786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).