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

C21H16F4N4O3 — CID 175198434

IUPAC4-[1-[[3-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]cyclopropyl]benzoic acid
SMILESO=C(O)c1ccc(C2(NC(=O)c3c(C(F)(F)F)nnn3Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C21H16F4N4O3/c22-15-7-1-12(2-8-15)11-29-16(17(27-28-29)21(23,24)25)18(30)26-20(9-10-20)14-5-3-13(4-6-14)19(31)32/h1-8H,9-11H2,(H,26,30)(H,31,32)
InChIKeyKSQZPAOSFLMIFL-UHFFFAOYSA-N
MW448.38 g/mol
LogP3.60
Rot. Bonds6

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

4-[1-[[3-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]cyclopropyl]benzoic acid (PubChem CID 175198434) has the molecular formula C21H16F4N4O3 and a molecular weight of 448.38 g/mol. Its IUPAC name is 4-[1-[[3-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[3-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]cyclopropyl]benzoic acid
PubChem CID175198434
Molecular FormulaC21H16F4N4O3
Molecular Weight448.38 g/mol
Exact Mass448.12
IUPAC Name4-[1-[[3-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]cyclopropyl]benzoic acid
SMILESO=C(O)c1ccc(C2(NC(=O)c3c(C(F)(F)F)nnn3Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C21H16F4N4O3/c22-15-7-1-12(2-8-15)11-29-16(17(27-28-29)21(23,24)25)18(30)26-20(9-10-20)14-5-3-13(4-6-14)19(31)32/h1-8H,9-11H2,(H,26,30)(H,31,32)
InChIKeyKSQZPAOSFLMIFL-UHFFFAOYSA-N
XLogP3.60
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.38
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethylethanamine;4-[1-[[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 25003432
4-[1-[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]cyclopropyl]benzoic acid
CID 121286134
N-[1-(4-fluorophenyl)cyclobutyl]-4-(trifluoromethyl)benzamide
CID 110445857
4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155529710
4-[1-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 58297676
4-(aminomethyl)-N-[1-(4-fluorophenyl)cyclopentyl]benzamide;hydrochloride
CID 119305591
4-[1-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(naphthalen-2-ylmethyl)indazole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 176772030
4-[1-[[2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid
CID 44626390
methyl 4-[1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]cyclopropyl]benzoate
CID 129047494
1-[1-(4-bromophenyl)cyclopropyl]-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]urea
CID 167941405
[4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]-1-bicyclo[2.2.2]octanyl]carbamic acid
CID 118561360
3,4-dichloro-N-[1-(4-fluorophenyl)cyclobutyl]benzamide
CID 110444172

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[3-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]cyclopropyl]benzoic acid?
The IUPAC name of 4-[1-[[3-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]cyclopropyl]benzoic acid (CID 175198434) is 4-[1-[[3-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]cyclopropyl]benzoic acid.
What is the SMILES notation for 4-[1-[[3-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]cyclopropyl]benzoic acid?
The canonical SMILES for 4-[1-[[3-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]cyclopropyl]benzoic acid is O=C(O)c1ccc(C2(NC(=O)c3c(C(F)(F)F)nnn3Cc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 4-[1-[[3-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]cyclopropyl]benzoic acid?
The InChIKey is KSQZPAOSFLMIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N4O3/c22-15-7-1-12(2-8-15)11-29-16(17(27-28-29)21(23,24)25)18(30)26-20(9-10-20)14-5-3-13(4-6-14)19(31)32/h1-8H,9-11H2,(H,26,30)(H,31,32).
What are the key properties of 4-[1-[[3-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]cyclopropyl]benzoic acid?
4-[1-[[3-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]cyclopropyl]benzoic acid has a molecular weight of 448.38 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[3-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]cyclopropyl]benzoic acid is sourced from PubChem (CID 175198434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).