4-[4-[[2-(3,5-dichloro-2-methyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid

C26H31Cl2F3N4O4 — CID 118382967

IUPAC4-[4-[[2-(3,5-dichloro-2-methyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
SMILESCc1ncc(Cl)c(C(=O)CN(CC(C)(C)C)C(=O)c2cnn(C3CCC(C)(C(=O)O)CC3)c2C(F)(F)F)c1Cl
InChIInChI=1S/C26H31Cl2F3N4O4/c1-14-20(28)19(17(27)11-32-14)18(36)12-34(13-24(2,3)4)22(37)16-10-33-35(21(16)26(29,30)31)15-6-8-25(5,9-7-15)23(38)39/h10-11,15H,6-9,12-13H2,1-5H3,(H,38,39)
InChIKeyPRQPFJRIFQNXIQ-UHFFFAOYSA-N
MW591.46 g/mol
LogP6.49
Rot. Bonds7

About 4-[4-[[2-(3,5-dichloro-2-methyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid

4-[4-[[2-(3,5-dichloro-2-methyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 118382967) has the molecular formula C26H31Cl2F3N4O4 and a molecular weight of 591.46 g/mol. Its IUPAC name is 4-[4-[[2-(3,5-dichloro-2-methyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[2-(3,5-dichloro-2-methyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
PubChem CID118382967
Molecular FormulaC26H31Cl2F3N4O4
Molecular Weight591.46 g/mol
Exact Mass590.17
IUPAC Name4-[4-[[2-(3,5-dichloro-2-methyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
SMILESCc1ncc(Cl)c(C(=O)CN(CC(C)(C)C)C(=O)c2cnn(C3CCC(C)(C(=O)O)CC3)c2C(F)(F)F)c1Cl
InChIInChI=1S/C26H31Cl2F3N4O4/c1-14-20(28)19(17(27)11-32-14)18(36)12-34(13-24(2,3)4)22(37)16-10-33-35(21(16)26(29,30)31)15-6-8-25(5,9-7-15)23(38)39/h10-11,15H,6-9,12-13H2,1-5H3,(H,38,39)
InChIKeyPRQPFJRIFQNXIQ-UHFFFAOYSA-N
XLogP6.49
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.46
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-[[2-(3,5-dichloro-2-methyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)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]-(2,2-diethylbutyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383243
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
trans-(1S,4R)-4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,2-dimethylcyclohexane-1-carboxylic acid
CID 118383034
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]-[[1-(trifluoromethyl)cyclobutyl]methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383073
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-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2-ethoxyethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118399026
4-[5-chloro-4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383545
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-(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-[[(2R)-2-(3-chloro-2-pyridinyl)-2-hydroxyethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118392548
4-[4-[cyclohexyl-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 134466427

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(3,5-dichloro-2-methyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[[2-(3,5-dichloro-2-methyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid (CID 118382967) is 4-[4-[[2-(3,5-dichloro-2-methyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[2-(3,5-dichloro-2-methyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[[2-(3,5-dichloro-2-methyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid is Cc1ncc(Cl)c(C(=O)CN(CC(C)(C)C)C(=O)c2cnn(C3CCC(C)(C(=O)O)CC3)c2C(F)(F)F)c1Cl.
What is the InChIKey of 4-[4-[[2-(3,5-dichloro-2-methyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is PRQPFJRIFQNXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2F3N4O4/c1-14-20(28)19(17(27)11-32-14)18(36)12-34(13-24(2,3)4)22(37)16-10-33-35(21(16)26(29,30)31)15-6-8-25(5,9-7-15)23(38)39/h10-11,15H,6-9,12-13H2,1-5H3,(H,38,39).
What are the key properties of 4-[4-[[2-(3,5-dichloro-2-methyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?
4-[4-[[2-(3,5-dichloro-2-methyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 591.46 g/mol, XLogP of 6.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(3,5-dichloro-2-methyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 118382967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).