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

C20H16F4N4O3 — CID 155529710

IUPAC4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1nnn(Cc2ccc(F)cc2)c1C(F)(F)F)c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H16F4N4O3/c1-11(13-4-6-14(7-5-13)19(30)31)25-18(29)16-17(20(22,23)24)28(27-26-16)10-12-2-8-15(21)9-3-12/h2-9,11H,10H2,1H3,(H,25,29)(H,30,31)/t11-/m0/s1
InChIKeyGDQOBWBDYLBONK-NSHDSACASA-N
MW436.37 g/mol
LogP3.67
Rot. Bonds6

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

4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 155529710) has the molecular formula C20H16F4N4O3 and a molecular weight of 436.37 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID155529710
Molecular FormulaC20H16F4N4O3
Molecular Weight436.37 g/mol
Exact Mass436.12
IUPAC Name4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1nnn(Cc2ccc(F)cc2)c1C(F)(F)F)c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H16F4N4O3/c1-11(13-4-6-14(7-5-13)19(30)31)25-18(29)16-17(20(22,23)24)28(27-26-16)10-12-2-8-15(21)9-3-12/h2-9,11H,10H2,1H3,(H,25,29)(H,30,31)/t11-/m0/s1
InChIKeyGDQOBWBDYLBONK-NSHDSACASA-N
XLogP3.67
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-[1-[[5-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175206160
4-[1-[[1-[2-(4-fluorophenoxy)ethyl]-5-methyltriazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175198415
4-[(1S)-1-[[5-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155529786
4-[(1S)-1-[[6-(3,5-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175932797
N-[1-(4-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101323
4-[(1S)-1-[[5-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155559571
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 94012016
1-[[4-(hydroxymethyl)phenyl]methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642841
1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 94942577
1-benzyl-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 66849727
1-[(4-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 55030141
4-[(1S)-1-[[3-[(4-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155528854

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl]benzoic acid (CID 155529710) is 4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1nnn(Cc2ccc(F)cc2)c1C(F)(F)F)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is GDQOBWBDYLBONK-NSHDSACASA-N. The full InChI is InChI=1S/C20H16F4N4O3/c1-11(13-4-6-14(7-5-13)19(30)31)25-18(29)16-17(20(22,23)24)28(27-26-16)10-12-2-8-15(21)9-3-12/h2-9,11H,10H2,1H3,(H,25,29)(H,30,31)/t11-/m0/s1.
What are the key properties of 4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 436.37 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 155529710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).