4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carbonyl]amino]ethyl]benzoic acid

C42H42F6N4O6 — CID 157485192

IUPAC4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)C1CCN1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1.C[C@H](NC(=O)C1CCN1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/2C21H21F3N2O3/c2*1-13(15-4-6-16(7-5-15)20(28)29)25-19(27)18-10-11-26(18)12-14-2-8-17(9-3-14)21(22,23)24/h2*2-9,13,18H,10-12H2,1H3,(H,25,27)(H,28,29)/t2*13-,18?/m00/s1
InChIKeyBWQAUHNJCJRFJD-FLQBAIRFSA-N
MW812.81 g/mol
LogP7.71
Rot. Bonds12

About 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carbonyl]amino]ethyl]benzoic acid (PubChem CID 157485192) has the molecular formula C42H42F6N4O6 and a molecular weight of 812.81 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carbonyl]amino]ethyl]benzoic acid
PubChem CID157485192
Molecular FormulaC42H42F6N4O6
Molecular Weight812.81 g/mol
Exact Mass812.30
IUPAC Name4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)C1CCN1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1.C[C@H](NC(=O)C1CCN1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/2C21H21F3N2O3/c2*1-13(15-4-6-16(7-5-15)20(28)29)25-19(27)18-10-11-26(18)12-14-2-8-17(9-3-14)21(22,23)24/h2*2-9,13,18H,10-12H2,1H3,(H,25,27)(H,28,29)/t2*13-,18?/m00/s1
InChIKeyBWQAUHNJCJRFJD-FLQBAIRFSA-N
XLogP7.71
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.81
LogP ≤ 57.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-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-[[1-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carbonyl]amino]ethyl]benzoic acid (CID 157485192) is 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)C1CCN1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1.C[C@H](NC(=O)C1CCN1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is BWQAUHNJCJRFJD-FLQBAIRFSA-N. The full InChI is InChI=1S/2C21H21F3N2O3/c2*1-13(15-4-6-16(7-5-15)20(28)29)25-19(27)18-10-11-26(18)12-14-2-8-17(9-3-14)21(22,23)24/h2*2-9,13,18H,10-12H2,1H3,(H,25,27)(H,28,29)/t2*13-,18?/m00/s1.
What are the key properties of 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 812.81 g/mol, XLogP of 7.71, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 157485192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).