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

C32H38Cl2F3N3O4 — CID 118349768

IUPACethyl (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
SMILESCCOC(=O)[C@H]1CC[C@H](n2ncc(C(=O)N(CC(=O)c3c(Cl)ccc(C)c3Cl)C3C[C@@H]4[C@H](C3)C4(C)C)c2C(F)(F)F)C[C@H]1C
InChIInChI=1S/C32H38Cl2F3N3O4/c1-6-44-30(43)20-9-8-18(11-17(20)3)40-28(32(35,36)37)21(14-38-40)29(42)39(19-12-22-23(13-19)31(22,4)5)15-25(41)26-24(33)10-7-16(2)27(26)34/h7,10,14,17-20,22-23H,6,8-9,11-13,15H2,1-5H3/t17-,18+,19?,20+,22-,23+/m1/s1
InChIKeyWFWODCAOHUUYNM-MKTSJQCHSA-N
MW656.57 g/mol
LogP7.82
Rot. Bonds8

About 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

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 (PubChem CID 118349768) has the molecular formula C32H38Cl2F3N3O4 and a molecular weight of 656.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID118349768
Molecular FormulaC32H38Cl2F3N3O4
Molecular Weight656.57 g/mol
Exact Mass655.22
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@H]1CC[C@H](n2ncc(C(=O)N(CC(=O)c3c(Cl)ccc(C)c3Cl)C3C[C@@H]4[C@H](C3)C4(C)C)c2C(F)(F)F)C[C@H]1C
InChIInChI=1S/C32H38Cl2F3N3O4/c1-6-44-30(43)20-9-8-18(11-17(20)3)40-28(32(35,36)37)21(14-38-40)29(42)39(19-12-22-23(13-19)31(22,4)5)15-25(41)26-24(33)10-7-16(2)27(26)34/h7,10,14,17-20,22-23H,6,8-9,11-13,15H2,1-5H3/t17-,18+,19?,20+,22-,23+/m1/s1
InChIKeyWFWODCAOHUUYNM-MKTSJQCHSA-N
XLogP7.82
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.57
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
1-[(1S,3R,4S)-4-ethoxycarbonyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118349845
(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-(2,6-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
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
(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
benzyl 1-[(1S,3S,4S)-4-ethoxycarbonyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 118383602
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
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 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2,2-dimethylcyclohexane-1-carboxylate
CID 118383385
(1R,2R,4R)-4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid
CID 118382922

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@H]1CC[C@H](n2ncc(C(=O)N(CC(=O)c3c(Cl)ccc(C)c3Cl)C3C[C@@H]4[C@H](C3)C4(C)C)c2C(F)(F)F)C[C@H]1C.
What is the InChIKey of 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?
The InChIKey is WFWODCAOHUUYNM-MKTSJQCHSA-N. The full InChI is InChI=1S/C32H38Cl2F3N3O4/c1-6-44-30(43)20-9-8-18(11-17(20)3)40-28(32(35,36)37)21(14-38-40)29(42)39(19-12-22-23(13-19)31(22,4)5)15-25(41)26-24(33)10-7-16(2)27(26)34/h7,10,14,17-20,22-23H,6,8-9,11-13,15H2,1-5H3/t17-,18+,19?,20+,22-,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 656.57 g/mol, XLogP of 7.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118349768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).