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

C23H21F3N4O3 — CID 155541822

IUPAC4-[(1S)-1-[[5-cyclopropyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(C2CC2)nnn1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H21F3N4O3/c1-13(15-4-8-17(9-5-15)22(32)33)27-21(31)20-19(16-6-7-16)28-29-30(20)12-14-2-10-18(11-3-14)23(24,25)26/h2-5,8-11,13,16H,6-7,12H2,1H3,(H,27,31)(H,32,33)/t13-/m0/s1
InChIKeyHUVWABYNWHWQPH-ZDUSSCGKSA-N
MW458.44 g/mol
LogP4.41
Rot. Bonds7

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

4-[(1S)-1-[[5-cyclopropyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 155541822) has the molecular formula C23H21F3N4O3 and a molecular weight of 458.44 g/mol. Its IUPAC name is 4-[(1S)-1-[[5-cyclopropyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[5-cyclopropyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID155541822
Molecular FormulaC23H21F3N4O3
Molecular Weight458.44 g/mol
Exact Mass458.16
IUPAC Name4-[(1S)-1-[[5-cyclopropyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(C2CC2)nnn1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H21F3N4O3/c1-13(15-4-8-17(9-5-15)22(32)33)27-21(31)20-19(16-6-7-16)28-29-30(20)12-14-2-10-18(11-3-14)23(24,25)26/h2-5,8-11,13,16H,6-7,12H2,1H3,(H,27,31)(H,32,33)/t13-/m0/s1
InChIKeyHUVWABYNWHWQPH-ZDUSSCGKSA-N
XLogP4.41
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 54.41
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-cyclopropyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[5-cyclopropyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid (CID 155541822) is 4-[(1S)-1-[[5-cyclopropyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[5-cyclopropyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[5-cyclopropyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1c(C2CC2)nnn1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[5-cyclopropyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is HUVWABYNWHWQPH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H21F3N4O3/c1-13(15-4-8-17(9-5-15)22(32)33)27-21(31)20-19(16-6-7-16)28-29-30(20)12-14-2-10-18(11-3-14)23(24,25)26/h2-5,8-11,13,16H,6-7,12H2,1H3,(H,27,31)(H,32,33)/t13-/m0/s1.
What are the key properties of 4-[(1S)-1-[[5-cyclopropyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[5-cyclopropyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 458.44 g/mol, XLogP of 4.41, 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-cyclopropyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 155541822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).