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

C27H28Cl2F3N3O4 — CID 118382902

IUPAC2-[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
SMILESCC1(C)[C@@H]2CC(N(CC(=O)c3c(Cl)cccc3Cl)C(=O)c3cnn(C4CC(CC(=O)O)C4)c3C(F)(F)F)C[C@@H]21
InChIInChI=1S/C27H28Cl2F3N3O4/c1-26(2)17-9-14(10-18(17)26)34(12-21(36)23-19(28)4-3-5-20(23)29)25(39)16-11-33-35(24(16)27(30,31)32)15-6-13(7-15)8-22(37)38/h3-5,11,13-15,17-18H,6-10,12H2,1-2H3,(H,37,38)/t13?,14?,15?,17-,18+
InChIKeyZJDFAYHFADBINP-CJHMKJBKSA-N
MW586.44 g/mol
LogP6.39
Rot. Bonds8

About 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

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 (PubChem CID 118382902) has the molecular formula C27H28Cl2F3N3O4 and a molecular weight of 586.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID118382902
Molecular FormulaC27H28Cl2F3N3O4
Molecular Weight586.44 g/mol
Exact Mass585.14
IUPAC Name2-[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
SMILESCC1(C)[C@@H]2CC(N(CC(=O)c3c(Cl)cccc3Cl)C(=O)c3cnn(C4CC(CC(=O)O)C4)c3C(F)(F)F)C[C@@H]21
InChIInChI=1S/C27H28Cl2F3N3O4/c1-26(2)17-9-14(10-18(17)26)34(12-21(36)23-19(28)4-3-5-20(23)29)25(39)16-11-33-35(24(16)27(30,31)32)15-6-13(7-15)8-22(37)38/h3-5,11,13-15,17-18H,6-10,12H2,1-2H3,(H,37,38)/t13?,14?,15?,17-,18+
InChIKeyZJDFAYHFADBINP-CJHMKJBKSA-N
XLogP6.39
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.44
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

(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-[[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-[[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
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
4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(1R)-2,2-dimethylcyclobutyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
CID 118383792
ethyl (1S,2R,4S)-4-[4-[[2-(2,6-dichloro-3-methylphenyl)-2-oxoethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylate
CID 118349768
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-[[(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-[cyclohexyl-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 134466419
(4S)-4-[4-[cyclohexyl-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid
CID 149260682
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)[C@@H]2CC(N(CC(=O)c3c(Cl)cccc3Cl)C(=O)c3cnn(C4CC(CC(=O)O)C4)c3C(F)(F)F)C[C@@H]21.
What is the InChIKey of 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?
The InChIKey is ZJDFAYHFADBINP-CJHMKJBKSA-N. The full InChI is InChI=1S/C27H28Cl2F3N3O4/c1-26(2)17-9-14(10-18(17)26)34(12-21(36)23-19(28)4-3-5-20(23)29)25(39)16-11-33-35(24(16)27(30,31)32)15-6-13(7-15)8-22(37)38/h3-5,11,13-15,17-18H,6-10,12H2,1-2H3,(H,37,38)/t13?,14?,15?,17-,18+.
What are the key properties of 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?
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 has a molecular weight of 586.44 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118382902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).