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

C21H16F6N4O3 — CID 155521209

IUPAC4-[(1S)-1-[[5-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(C(F)(F)F)nnn1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H16F6N4O3/c1-11(13-4-6-14(7-5-13)19(33)34)28-18(32)16-17(21(25,26)27)29-30-31(16)10-12-2-8-15(9-3-12)20(22,23)24/h2-9,11H,10H2,1H3,(H,28,32)(H,33,34)/t11-/m0/s1
InChIKeyHTDMRGOZZHCMHP-NSHDSACASA-N
MW486.37 g/mol
LogP4.55
Rot. Bonds6

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

4-[(1S)-1-[[5-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 155521209) has the molecular formula C21H16F6N4O3 and a molecular weight of 486.37 g/mol. Its IUPAC name is 4-[(1S)-1-[[5-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[5-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID155521209
Molecular FormulaC21H16F6N4O3
Molecular Weight486.37 g/mol
Exact Mass486.11
IUPAC Name4-[(1S)-1-[[5-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(C(F)(F)F)nnn1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H16F6N4O3/c1-11(13-4-6-14(7-5-13)19(33)34)28-18(32)16-17(21(25,26)27)29-30-31(16)10-12-2-8-15(9-3-12)20(22,23)24/h2-9,11H,10H2,1H3,(H,28,32)(H,33,34)/t11-/m0/s1
InChIKeyHTDMRGOZZHCMHP-NSHDSACASA-N
XLogP4.55
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.37
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(1S)-1-[[5-(trifluoromethyl)-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-(3,6-dihydro-2H-pyran-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
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4-[(1S)-1-[[5-propyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155559165
4-[(1S)-1-[[5-(4-fluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
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4-[(1S)-1-[[5-cyclobutyl-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-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[5-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid (CID 155521209) is 4-[(1S)-1-[[5-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[5-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[5-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1c(C(F)(F)F)nnn1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[5-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is HTDMRGOZZHCMHP-NSHDSACASA-N. The full InChI is InChI=1S/C21H16F6N4O3/c1-11(13-4-6-14(7-5-13)19(33)34)28-18(32)16-17(21(25,26)27)29-30-31(16)10-12-2-8-15(9-3-12)20(22,23)24/h2-9,11H,10H2,1H3,(H,28,32)(H,33,34)/t11-/m0/s1.
What are the key properties of 4-[(1S)-1-[[5-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[5-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 486.37 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[5-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 155521209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).