methyl 5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-(1-propylpyrazol-4-yl)benzoate

C25H23F4N3O4 — CID 135176320

IUPACmethyl 5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-(1-propylpyrazol-4-yl)benzoate
SMILESCCCn1cc(-c2ccc(NC(=O)C3(c4ccc(OC(F)(F)F)cc4F)CC3)cc2C(=O)OC)cn1
InChIInChI=1S/C25H23F4N3O4/c1-3-10-32-14-15(13-30-32)18-6-4-16(11-19(18)22(33)35-2)31-23(34)24(8-9-24)20-7-5-17(12-21(20)26)36-25(27,28)29/h4-7,11-14H,3,8-10H2,1-2H3,(H,31,34)
InChIKeyFOJVOMMAMQJKNQ-UHFFFAOYSA-N
MW505.47 g/mol
LogP5.45
Rot. Bonds8

About methyl 5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-(1-propylpyrazol-4-yl)benzoate

methyl 5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-(1-propylpyrazol-4-yl)benzoate (PubChem CID 135176320) has the molecular formula C25H23F4N3O4 and a molecular weight of 505.47 g/mol. Its IUPAC name is methyl 5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-(1-propylpyrazol-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-(1-propylpyrazol-4-yl)benzoate
PubChem CID135176320
Molecular FormulaC25H23F4N3O4
Molecular Weight505.47 g/mol
Exact Mass505.16
IUPAC Namemethyl 5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-(1-propylpyrazol-4-yl)benzoate
SMILESCCCn1cc(-c2ccc(NC(=O)C3(c4ccc(OC(F)(F)F)cc4F)CC3)cc2C(=O)OC)cn1
InChIInChI=1S/C25H23F4N3O4/c1-3-10-32-14-15(13-30-32)18-6-4-16(11-19(18)22(33)35-2)31-23(34)24(8-9-24)20-7-5-17(12-21(20)26)36-25(27,28)29/h4-7,11-14H,3,8-10H2,1-2H3,(H,31,34)
InChIKeyFOJVOMMAMQJKNQ-UHFFFAOYSA-N
XLogP5.45
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.47
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
ethyl 2-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoate
CID 166919263
methyl 2-[1-(1-cyclopropylethyl)pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate
CID 135175770
2-[6-(difluoromethyl)-3-pyridinyl]-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid
CID 135175626
methyl 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate
CID 166919347
benzoic acid;2-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid
CID 160930637
2-[1-[(1S)-1-cyclopropylethyl]pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid
CID 135150999
potassium 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate
CID 171476178
methyl 5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]benzoate
CID 167343171
N-[4-(4-ethylpyrazol-1-yl)-3-(2H-tetrazol-5-yl)phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 135151013
tert-butyl N-[2-[4-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]carbamate
CID 171115701

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-(1-propylpyrazol-4-yl)benzoate?
The IUPAC name of methyl 5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-(1-propylpyrazol-4-yl)benzoate (CID 135176320) is methyl 5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-(1-propylpyrazol-4-yl)benzoate.
What is the SMILES notation for methyl 5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-(1-propylpyrazol-4-yl)benzoate?
The canonical SMILES for methyl 5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-(1-propylpyrazol-4-yl)benzoate is CCCn1cc(-c2ccc(NC(=O)C3(c4ccc(OC(F)(F)F)cc4F)CC3)cc2C(=O)OC)cn1.
What is the InChIKey of methyl 5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-(1-propylpyrazol-4-yl)benzoate?
The InChIKey is FOJVOMMAMQJKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N3O4/c1-3-10-32-14-15(13-30-32)18-6-4-16(11-19(18)22(33)35-2)31-23(34)24(8-9-24)20-7-5-17(12-21(20)26)36-25(27,28)29/h4-7,11-14H,3,8-10H2,1-2H3,(H,31,34).
What are the key properties of methyl 5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-(1-propylpyrazol-4-yl)benzoate?
methyl 5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-(1-propylpyrazol-4-yl)benzoate has a molecular weight of 505.47 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-(1-propylpyrazol-4-yl)benzoate is sourced from PubChem (CID 135176320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).