4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(1R)-2,2-dimethylcyclobutyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid

C26H28Cl2F3N3O4 — CID 118383792

IUPAC4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(1R)-2,2-dimethylcyclobutyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
SMILESCC1(C)CC[C@H]1N(CC(=O)c1c(Cl)cccc1Cl)C(=O)c1cnn(C2CCC(C(=O)O)CC2)c1C(F)(F)F
InChIInChI=1S/C26H28Cl2F3N3O4/c1-25(2)11-10-20(25)33(13-19(35)21-17(27)4-3-5-18(21)28)23(36)16-12-32-34(22(16)26(29,30)31)15-8-6-14(7-9-15)24(37)38/h3-5,12,14-15,20H,6-11,13H2,1-2H3,(H,37,38)/t14?,15?,20-/m1/s1
InChIKeyOYZGADZHTLGHQO-NODKNVJMSA-N
MW574.43 g/mol
LogP6.54
Rot. Bonds7

About 4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(1R)-2,2-dimethylcyclobutyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid

4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(1R)-2,2-dimethylcyclobutyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 118383792) has the molecular formula C26H28Cl2F3N3O4 and a molecular weight of 574.43 g/mol. Its IUPAC name is 4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(1R)-2,2-dimethylcyclobutyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(1R)-2,2-dimethylcyclobutyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
PubChem CID118383792
Molecular FormulaC26H28Cl2F3N3O4
Molecular Weight574.43 g/mol
Exact Mass573.14
IUPAC Name4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(1R)-2,2-dimethylcyclobutyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
SMILESCC1(C)CC[C@H]1N(CC(=O)c1c(Cl)cccc1Cl)C(=O)c1cnn(C2CCC(C(=O)O)CC2)c1C(F)(F)F
InChIInChI=1S/C26H28Cl2F3N3O4/c1-25(2)11-10-20(25)33(13-19(35)21-17(27)4-3-5-18(21)28)23(36)16-12-32-34(22(16)26(29,30)31)15-8-6-14(7-9-15)24(37)38/h3-5,12,14-15,20H,6-11,13H2,1-2H3,(H,37,38)/t14?,15?,20-/m1/s1
InChIKeyOYZGADZHTLGHQO-NODKNVJMSA-N
XLogP6.54
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.43
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[[2-(3-chloro-5-ethyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylcyclopropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
CID 123652913
4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
CID 118392463
4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(oxolan-3-yl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
CID 118383407
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
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
(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
N-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-N-(5,5-dimethyl-2-bicyclo[2.1.1]hexanyl)-1-(4-methylcyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 123797097
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-[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-(2-chloro-6-methoxyphenyl)-2-oxoethyl]-(4,4-dimethylpent-2-ynyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383639
4-[4-[[(2S)-2-(2,6-dichlorophenyl)-2-hydroxyethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
CID 118349789

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(1R)-2,2-dimethylcyclobutyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(1R)-2,2-dimethylcyclobutyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid (CID 118383792) is 4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(1R)-2,2-dimethylcyclobutyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(1R)-2,2-dimethylcyclobutyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(1R)-2,2-dimethylcyclobutyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid is CC1(C)CC[C@H]1N(CC(=O)c1c(Cl)cccc1Cl)C(=O)c1cnn(C2CCC(C(=O)O)CC2)c1C(F)(F)F.
What is the InChIKey of 4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(1R)-2,2-dimethylcyclobutyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?
The InChIKey is OYZGADZHTLGHQO-NODKNVJMSA-N. The full InChI is InChI=1S/C26H28Cl2F3N3O4/c1-25(2)11-10-20(25)33(13-19(35)21-17(27)4-3-5-18(21)28)23(36)16-12-32-34(22(16)26(29,30)31)15-8-6-14(7-9-15)24(37)38/h3-5,12,14-15,20H,6-11,13H2,1-2H3,(H,37,38)/t14?,15?,20-/m1/s1.
What are the key properties of 4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(1R)-2,2-dimethylcyclobutyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?
4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(1R)-2,2-dimethylcyclobutyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 574.43 g/mol, XLogP of 6.54, 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-dichlorophenyl)-2-oxoethyl]-[(1R)-2,2-dimethylcyclobutyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118383792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).