4-[4-[[2-(2,6-dichloro-4-methoxyphenyl)-2-oxoethyl]-[(1-fluorocyclopentyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid

C28H31Cl2F4N3O5 — CID 118383031

IUPAC4-[4-[[2-(2,6-dichloro-4-methoxyphenyl)-2-oxoethyl]-[(1-fluorocyclopentyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
SMILESCOc1cc(Cl)c(C(=O)CN(CC2(F)CCCC2)C(=O)c2cnn(C3CCC(C)(C(=O)O)CC3)c2C(F)(F)F)c(Cl)c1
InChIInChI=1S/C28H31Cl2F4N3O5/c1-26(25(40)41)9-5-16(6-10-26)37-23(28(32,33)34)18(13-35-37)24(39)36(15-27(31)7-3-4-8-27)14-21(38)22-19(29)11-17(42-2)12-20(22)30/h11-13,16H,3-10,14-15H2,1-2H3,(H,40,41)
InChIKeyZJTYAOOAABQNDL-UHFFFAOYSA-N
MW636.47 g/mol
LogP7.03
Rot. Bonds9

About 4-[4-[[2-(2,6-dichloro-4-methoxyphenyl)-2-oxoethyl]-[(1-fluorocyclopentyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid

4-[4-[[2-(2,6-dichloro-4-methoxyphenyl)-2-oxoethyl]-[(1-fluorocyclopentyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 118383031) has the molecular formula C28H31Cl2F4N3O5 and a molecular weight of 636.47 g/mol. Its IUPAC name is 4-[4-[[2-(2,6-dichloro-4-methoxyphenyl)-2-oxoethyl]-[(1-fluorocyclopentyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[2-(2,6-dichloro-4-methoxyphenyl)-2-oxoethyl]-[(1-fluorocyclopentyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
PubChem CID118383031
Molecular FormulaC28H31Cl2F4N3O5
Molecular Weight636.47 g/mol
Exact Mass635.16
IUPAC Name4-[4-[[2-(2,6-dichloro-4-methoxyphenyl)-2-oxoethyl]-[(1-fluorocyclopentyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
SMILESCOc1cc(Cl)c(C(=O)CN(CC2(F)CCCC2)C(=O)c2cnn(C3CCC(C)(C(=O)O)CC3)c2C(F)(F)F)c(Cl)c1
InChIInChI=1S/C28H31Cl2F4N3O5/c1-26(25(40)41)9-5-16(6-10-26)37-23(28(32,33)34)18(13-35-37)24(39)36(15-27(31)7-3-4-8-27)14-21(38)22-19(29)11-17(42-2)12-20(22)30/h11-13,16H,3-10,14-15H2,1-2H3,(H,40,41)
InChIKeyZJTYAOOAABQNDL-UHFFFAOYSA-N
XLogP7.03
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.47
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-[[2-(2,6-dichloro-4-methoxyphenyl)-2-oxoethyl]-[(1-fluorocyclopentyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[[1-(trifluoromethyl)cyclobutyl]methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383073
4-[4-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383813
4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-diethylbutyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383243
4-[4-[cyclohexyl-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 134466427
4-[4-[[2-(2-chloro-6-methoxyphenyl)-2-oxoethyl]-[(4,4-dimethylcyclohexyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383421
4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2-ethoxyethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118399026
4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383399
4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383593
4-[4-[cyclohexyl-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 134466419
4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(1-methoxypropan-2-yl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383779
4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[2-[1-(fluoromethyl)cyclopropyl]ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118399031
4-[4-[[2-(2-chloro-6-methoxyphenyl)-2-oxoethyl]-(4,4-dimethylpent-2-ynyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383639

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(2,6-dichloro-4-methoxyphenyl)-2-oxoethyl]-[(1-fluorocyclopentyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[[2-(2,6-dichloro-4-methoxyphenyl)-2-oxoethyl]-[(1-fluorocyclopentyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid (CID 118383031) is 4-[4-[[2-(2,6-dichloro-4-methoxyphenyl)-2-oxoethyl]-[(1-fluorocyclopentyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[2-(2,6-dichloro-4-methoxyphenyl)-2-oxoethyl]-[(1-fluorocyclopentyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[[2-(2,6-dichloro-4-methoxyphenyl)-2-oxoethyl]-[(1-fluorocyclopentyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid is COc1cc(Cl)c(C(=O)CN(CC2(F)CCCC2)C(=O)c2cnn(C3CCC(C)(C(=O)O)CC3)c2C(F)(F)F)c(Cl)c1.
What is the InChIKey of 4-[4-[[2-(2,6-dichloro-4-methoxyphenyl)-2-oxoethyl]-[(1-fluorocyclopentyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is ZJTYAOOAABQNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2F4N3O5/c1-26(25(40)41)9-5-16(6-10-26)37-23(28(32,33)34)18(13-35-37)24(39)36(15-27(31)7-3-4-8-27)14-21(38)22-19(29)11-17(42-2)12-20(22)30/h11-13,16H,3-10,14-15H2,1-2H3,(H,40,41).
What are the key properties of 4-[4-[[2-(2,6-dichloro-4-methoxyphenyl)-2-oxoethyl]-[(1-fluorocyclopentyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?
4-[4-[[2-(2,6-dichloro-4-methoxyphenyl)-2-oxoethyl]-[(1-fluorocyclopentyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 636.47 g/mol, XLogP of 7.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(2,6-dichloro-4-methoxyphenyl)-2-oxoethyl]-[(1-fluorocyclopentyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 118383031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).