4-[4-[[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid

C30H34Cl2F3N3O4 — CID 118383139

IUPAC4-[4-[[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
SMILESCc1cc(Cl)c(C(=O)CN(C(=O)c2cnn(C3CCC(C)(C(=O)O)CC3)c2C(F)(F)F)C2C[C@@H]3[C@H](C2)C3(C)C)c(Cl)c1
InChIInChI=1S/C30H34Cl2F3N3O4/c1-15-9-21(31)24(22(32)10-15)23(39)14-37(17-11-19-20(12-17)28(19,2)3)26(40)18-13-36-38(25(18)30(33,34)35)16-5-7-29(4,8-6-16)27(41)42/h9-10,13,16-17,19-20H,5-8,11-12,14H2,1-4H3,(H,41,42)/t16?,17?,19-,20+,29?
InChIKeyRWLXCYHLMZPVKW-WDJKKMNOSA-N
MW628.52 g/mol
LogP7.48
Rot. Bonds7

About 4-[4-[[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid

4-[4-[[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 118383139) has the molecular formula C30H34Cl2F3N3O4 and a molecular weight of 628.52 g/mol. Its IUPAC name is 4-[4-[[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
PubChem CID118383139
Molecular FormulaC30H34Cl2F3N3O4
Molecular Weight628.52 g/mol
Exact Mass627.19
IUPAC Name4-[4-[[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
SMILESCc1cc(Cl)c(C(=O)CN(C(=O)c2cnn(C3CCC(C)(C(=O)O)CC3)c2C(F)(F)F)C2C[C@@H]3[C@H](C2)C3(C)C)c(Cl)c1
InChIInChI=1S/C30H34Cl2F3N3O4/c1-15-9-21(31)24(22(32)10-15)23(39)14-37(17-11-19-20(12-17)28(19,2)3)26(40)18-13-36-38(25(18)30(33,34)35)16-5-7-29(4,8-6-16)27(41)42/h9-10,13,16-17,19-20H,5-8,11-12,14H2,1-4H3,(H,41,42)/t16?,17?,19-,20+,29?
InChIKeyRWLXCYHLMZPVKW-WDJKKMNOSA-N
XLogP7.48
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.52
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-[[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid with MolForge

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Related Compounds

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-(trifluoromethyl)phenyl]-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383821
4-[4-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383575
4-[4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383574
4-[4-[cyclohexyl-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 134466419
1-(4-acetyl-4-methylcyclohexyl)-N-[2-(2,6-dichlorophenyl)-2-oxoethyl]-N-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-5-methylpyrazole-4-carboxamide;4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-methylpyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 160533082
2-[3-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]acetic acid
CID 118382902
4-[4-[[2-(5-chloropyrimidin-4-yl)-2-hydroxyethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383247
(2S)-2-[3-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(1S,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]propanoic acid
CID 140689014
4-[4-[[(2S)-2-(3-chloro-2-pyridinyl)-2-hydroxyethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118392528
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-(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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid (CID 118383139) is 4-[4-[[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid is Cc1cc(Cl)c(C(=O)CN(C(=O)c2cnn(C3CCC(C)(C(=O)O)CC3)c2C(F)(F)F)C2C[C@@H]3[C@H](C2)C3(C)C)c(Cl)c1.
What is the InChIKey of 4-[4-[[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is RWLXCYHLMZPVKW-WDJKKMNOSA-N. The full InChI is InChI=1S/C30H34Cl2F3N3O4/c1-15-9-21(31)24(22(32)10-15)23(39)14-37(17-11-19-20(12-17)28(19,2)3)26(40)18-13-36-38(25(18)30(33,34)35)16-5-7-29(4,8-6-16)27(41)42/h9-10,13,16-17,19-20H,5-8,11-12,14H2,1-4H3,(H,41,42)/t16?,17?,19-,20+,29?.
What are the key properties of 4-[4-[[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?
4-[4-[[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 628.52 g/mol, XLogP of 7.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 118383139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).