methyl 5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]benzoate

C24H18F7N3O3 — CID 167343171

IUPACmethyl 5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]benzoate
SMILESCOC(=O)c1cc(NC(=O)C2(c3ccc(C(F)(F)F)cc3F)CC2)ccc1-n1ccc(CC(F)(F)F)n1
InChIInChI=1S/C24H18F7N3O3/c1-37-20(35)16-11-14(3-5-19(16)34-9-6-15(33-34)12-23(26,27)28)32-21(36)22(7-8-22)17-4-2-13(10-18(17)25)24(29,30)31/h2-6,9-11H,7-8,12H2,1H3,(H,32,36)
InChIKeyNFAIQZUNCCHYMR-UHFFFAOYSA-N
MW529.41 g/mol
LogP5.59
Rot. Bonds6

About methyl 5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]benzoate

methyl 5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]benzoate (PubChem CID 167343171) has the molecular formula C24H18F7N3O3 and a molecular weight of 529.41 g/mol. Its IUPAC name is methyl 5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]benzoate
PubChem CID167343171
Molecular FormulaC24H18F7N3O3
Molecular Weight529.41 g/mol
Exact Mass529.12
IUPAC Namemethyl 5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]benzoate
SMILESCOC(=O)c1cc(NC(=O)C2(c3ccc(C(F)(F)F)cc3F)CC2)ccc1-n1ccc(CC(F)(F)F)n1
InChIInChI=1S/C24H18F7N3O3/c1-37-20(35)16-11-14(3-5-19(16)34-9-6-15(33-34)12-23(26,27)28)32-21(36)22(7-8-22)17-4-2-13(10-18(17)25)24(29,30)31/h2-6,9-11H,7-8,12H2,1H3,(H,32,36)
InChIKeyNFAIQZUNCCHYMR-UHFFFAOYSA-N
XLogP5.59
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.41
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[1-(1-cyclopropylethyl)pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate
CID 135175770
N-[4-(4-ethylpyrazol-1-yl)-3-(2H-tetrazol-5-yl)phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 135151013
2-[1-[(1S)-1-cyclopropylethyl]pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid
CID 135150999
methyl 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate
CID 166919347
1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[4-(piperidine-1-carbonyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide
CID 138679694
methyl 2-(1-ethylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoate
CID 135175717
potassium 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate
CID 171476178
N-(cyclohexylmethyl)-4-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-methyl-2-(2H-tetrazol-5-yl)benzamide
CID 138679707
2-(1-amino-3-cyclobutyliminoprop-1-en-2-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid
CID 174033448
ethyl 3-fluoro-5-[[1-[2-fluoro-4-(2-fluoropropan-2-yl)phenyl]cyclopropanecarbonyl]amino]-2-[4-(2-methylpentan-2-yl)imidazol-1-yl]benzoate
CID 135175788
2-[1-[(2R)-butan-2-yl]pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid
CID 135150679
1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide
CID 138725466

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]benzoate?
The IUPAC name of methyl 5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]benzoate (CID 167343171) is methyl 5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]benzoate.
What is the SMILES notation for methyl 5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]benzoate?
The canonical SMILES for methyl 5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]benzoate is COC(=O)c1cc(NC(=O)C2(c3ccc(C(F)(F)F)cc3F)CC2)ccc1-n1ccc(CC(F)(F)F)n1.
What is the InChIKey of methyl 5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]benzoate?
The InChIKey is NFAIQZUNCCHYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F7N3O3/c1-37-20(35)16-11-14(3-5-19(16)34-9-6-15(33-34)12-23(26,27)28)32-21(36)22(7-8-22)17-4-2-13(10-18(17)25)24(29,30)31/h2-6,9-11H,7-8,12H2,1H3,(H,32,36).
What are the key properties of methyl 5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]benzoate?
methyl 5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]benzoate has a molecular weight of 529.41 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]benzoate is sourced from PubChem (CID 167343171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).