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

C23H23F3N4O3 — CID 155559165

IUPAC4-[(1S)-1-[[5-propyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESCCCc1nnn(Cc2ccc(C(F)(F)F)cc2)c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H23F3N4O3/c1-3-4-19-20(21(31)27-14(2)16-7-9-17(10-8-16)22(32)33)30(29-28-19)13-15-5-11-18(12-6-15)23(24,25)26/h5-12,14H,3-4,13H2,1-2H3,(H,27,31)(H,32,33)/t14-/m0/s1
InChIKeyBQHITKOKXSMSAR-AWEZNQCLSA-N
MW460.46 g/mol
LogP4.49
Rot. Bonds8

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

4-[(1S)-1-[[5-propyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 155559165) has the molecular formula C23H23F3N4O3 and a molecular weight of 460.46 g/mol. Its IUPAC name is 4-[(1S)-1-[[5-propyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[5-propyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID155559165
Molecular FormulaC23H23F3N4O3
Molecular Weight460.46 g/mol
Exact Mass460.17
IUPAC Name4-[(1S)-1-[[5-propyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESCCCc1nnn(Cc2ccc(C(F)(F)F)cc2)c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H23F3N4O3/c1-3-4-19-20(21(31)27-14(2)16-7-9-17(10-8-16)22(32)33)30(29-28-19)13-15-5-11-18(12-6-15)23(24,25)26/h5-12,14H,3-4,13H2,1-2H3,(H,27,31)(H,32,33)/t14-/m0/s1
InChIKeyBQHITKOKXSMSAR-AWEZNQCLSA-N
XLogP4.49
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

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4-[(1S)-1-[[5-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
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4-[(1S)-1-[[5-(3,6-dihydro-2H-pyran-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[5-propyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[5-propyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid (CID 155559165) is 4-[(1S)-1-[[5-propyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[5-propyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[5-propyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid is CCCc1nnn(Cc2ccc(C(F)(F)F)cc2)c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[5-propyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is BQHITKOKXSMSAR-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H23F3N4O3/c1-3-4-19-20(21(31)27-14(2)16-7-9-17(10-8-16)22(32)33)30(29-28-19)13-15-5-11-18(12-6-15)23(24,25)26/h5-12,14H,3-4,13H2,1-2H3,(H,27,31)(H,32,33)/t14-/m0/s1.
What are the key properties of 4-[(1S)-1-[[5-propyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[5-propyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 460.46 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[5-propyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 155559165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).