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

C24H23F3N4O3 — CID 155568436

IUPAC4-[(1S)-1-[[5-cyclobutyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(C2CCC2)nnn1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H23F3N4O3/c1-14(16-7-9-18(10-8-16)23(33)34)28-22(32)21-20(17-3-2-4-17)29-30-31(21)13-15-5-11-19(12-6-15)24(25,26)27/h5-12,14,17H,2-4,13H2,1H3,(H,28,32)(H,33,34)/t14-/m0/s1
InChIKeyBSJCLXWNFKSQIG-AWEZNQCLSA-N
MW472.47 g/mol
LogP4.80
Rot. Bonds7

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

4-[(1S)-1-[[5-cyclobutyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 155568436) has the molecular formula C24H23F3N4O3 and a molecular weight of 472.47 g/mol. Its IUPAC name is 4-[(1S)-1-[[5-cyclobutyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[5-cyclobutyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID155568436
Molecular FormulaC24H23F3N4O3
Molecular Weight472.47 g/mol
Exact Mass472.17
IUPAC Name4-[(1S)-1-[[5-cyclobutyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(C2CCC2)nnn1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H23F3N4O3/c1-14(16-7-9-18(10-8-16)23(33)34)28-22(32)21-20(17-3-2-4-17)29-30-31(21)13-15-5-11-19(12-6-15)24(25,26)27/h5-12,14,17H,2-4,13H2,1H3,(H,28,32)(H,33,34)/t14-/m0/s1
InChIKeyBSJCLXWNFKSQIG-AWEZNQCLSA-N
XLogP4.80
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[5-cyclobutyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[5-cyclobutyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid (CID 155568436) is 4-[(1S)-1-[[5-cyclobutyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[5-cyclobutyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[5-cyclobutyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1c(C2CCC2)nnn1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[5-cyclobutyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is BSJCLXWNFKSQIG-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H23F3N4O3/c1-14(16-7-9-18(10-8-16)23(33)34)28-22(32)21-20(17-3-2-4-17)29-30-31(21)13-15-5-11-19(12-6-15)24(25,26)27/h5-12,14,17H,2-4,13H2,1H3,(H,28,32)(H,33,34)/t14-/m0/s1.
What are the key properties of 4-[(1S)-1-[[5-cyclobutyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[5-cyclobutyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 472.47 g/mol, XLogP of 4.80, 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-cyclobutyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 155568436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).