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

C27H25F4N3O3 — CID 135175770

IUPACmethyl 2-[1-(1-cyclopropylethyl)pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)C2(c3ccc(C(F)(F)F)cc3F)CC2)ccc1-c1cnn(C(C)C2CC2)c1
InChIInChI=1S/C27H25F4N3O3/c1-15(16-3-4-16)34-14-17(13-32-34)20-7-6-19(12-21(20)24(35)37-2)33-25(36)26(9-10-26)22-8-5-18(11-23(22)28)27(29,30)31/h5-8,11-16H,3-4,9-10H2,1-2H3,(H,33,36)
InChIKeyVLOPKWXRDUPLOM-UHFFFAOYSA-N
MW515.51 g/mol
LogP6.14
Rot. Bonds7

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

methyl 2-[1-(1-cyclopropylethyl)pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate (PubChem CID 135175770) has the molecular formula C27H25F4N3O3 and a molecular weight of 515.51 g/mol. Its IUPAC name is methyl 2-[1-(1-cyclopropylethyl)pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[1-(1-cyclopropylethyl)pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate
PubChem CID135175770
Molecular FormulaC27H25F4N3O3
Molecular Weight515.51 g/mol
Exact Mass515.18
IUPAC Namemethyl 2-[1-(1-cyclopropylethyl)pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)C2(c3ccc(C(F)(F)F)cc3F)CC2)ccc1-c1cnn(C(C)C2CC2)c1
InChIInChI=1S/C27H25F4N3O3/c1-15(16-3-4-16)34-14-17(13-32-34)20-7-6-19(12-21(20)24(35)37-2)33-25(36)26(9-10-26)22-8-5-18(11-23(22)28)27(29,30)31/h5-8,11-16H,3-4,9-10H2,1-2H3,(H,33,36)
InChIKeyVLOPKWXRDUPLOM-UHFFFAOYSA-N
XLogP6.14
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.51
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
potassium 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate
CID 171476178
methyl 2-(1-ethylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoate
CID 135175717
2-[1-[(2R)-butan-2-yl]pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid
CID 135150679
methyl 5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-(1-propylpyrazol-4-yl)benzoate
CID 135176320
methyl 5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]benzoate
CID 167343171
methyl 2-[1-(1-cyclopropylethyl)pyrazol-4-yl]-5-nitrobenzoate
CID 167343170
N-[4-(4-ethylpyrazol-1-yl)-3-(2H-tetrazol-5-yl)phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 135151013
N-(cyclohexylmethyl)-4-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-methyl-2-(2H-tetrazol-5-yl)benzamide
CID 138679707
1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[4-(piperidine-1-carbonyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide
CID 138679694
2-[6-(difluoromethyl)-3-pyridinyl]-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid
CID 135175626

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(1-cyclopropylethyl)pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate?
The IUPAC name of methyl 2-[1-(1-cyclopropylethyl)pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate (CID 135175770) is methyl 2-[1-(1-cyclopropylethyl)pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[1-(1-cyclopropylethyl)pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[1-(1-cyclopropylethyl)pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate is COC(=O)c1cc(NC(=O)C2(c3ccc(C(F)(F)F)cc3F)CC2)ccc1-c1cnn(C(C)C2CC2)c1.
What is the InChIKey of methyl 2-[1-(1-cyclopropylethyl)pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate?
The InChIKey is VLOPKWXRDUPLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N3O3/c1-15(16-3-4-16)34-14-17(13-32-34)20-7-6-19(12-21(20)24(35)37-2)33-25(36)26(9-10-26)22-8-5-18(11-23(22)28)27(29,30)31/h5-8,11-16H,3-4,9-10H2,1-2H3,(H,33,36).
What are the key properties of methyl 2-[1-(1-cyclopropylethyl)pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate?
methyl 2-[1-(1-cyclopropylethyl)pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate has a molecular weight of 515.51 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(1-cyclopropylethyl)pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate is sourced from PubChem (CID 135175770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).