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

C25H23F3N4O3 — CID 155522808

IUPAC4-[(1S)-1-[[5-(cyclopenten-1-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(C2=CCCC2)nnn1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H23F3N4O3/c1-15(17-8-10-19(11-9-17)24(34)35)29-23(33)22-21(18-4-2-3-5-18)30-31-32(22)14-16-6-12-20(13-7-16)25(26,27)28/h4,6-13,15H,2-3,5,14H2,1H3,(H,29,33)(H,34,35)/t15-/m0/s1
InChIKeyOJAWAOZKEDMHFJ-HNNXBMFYSA-N
MW484.48 g/mol
LogP5.10
Rot. Bonds7

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

4-[(1S)-1-[[5-(cyclopenten-1-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 155522808) has the molecular formula C25H23F3N4O3 and a molecular weight of 484.48 g/mol. Its IUPAC name is 4-[(1S)-1-[[5-(cyclopenten-1-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[5-(cyclopenten-1-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID155522808
Molecular FormulaC25H23F3N4O3
Molecular Weight484.48 g/mol
Exact Mass484.17
IUPAC Name4-[(1S)-1-[[5-(cyclopenten-1-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(C2=CCCC2)nnn1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H23F3N4O3/c1-15(17-8-10-19(11-9-17)24(34)35)29-23(33)22-21(18-4-2-3-5-18)30-31-32(22)14-16-6-12-20(13-7-16)25(26,27)28/h4,6-13,15H,2-3,5,14H2,1H3,(H,29,33)(H,34,35)/t15-/m0/s1
InChIKeyOJAWAOZKEDMHFJ-HNNXBMFYSA-N
XLogP5.10
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.48
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[5-(cyclopenten-1-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[5-(cyclopenten-1-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid (CID 155522808) is 4-[(1S)-1-[[5-(cyclopenten-1-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[5-(cyclopenten-1-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[5-(cyclopenten-1-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1c(C2=CCCC2)nnn1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[5-(cyclopenten-1-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is OJAWAOZKEDMHFJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H23F3N4O3/c1-15(17-8-10-19(11-9-17)24(34)35)29-23(33)22-21(18-4-2-3-5-18)30-31-32(22)14-16-6-12-20(13-7-16)25(26,27)28/h4,6-13,15H,2-3,5,14H2,1H3,(H,29,33)(H,34,35)/t15-/m0/s1.
What are the key properties of 4-[(1S)-1-[[5-(cyclopenten-1-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[5-(cyclopenten-1-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 484.48 g/mol, XLogP of 5.10, 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-(cyclopenten-1-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 155522808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).