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

C59H72Cl4N6O7 — CID 160533082

About 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

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 (PubChem CID 160533082) has the molecular formula C59H72Cl4N6O7 and a molecular weight of 1119.07 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 160533082
• Molecular Formula: C59H72Cl4N6O7
• Molecular Weight: 1119.07 g/mol
• Exact Mass: 1116.42
• IUPAC Name: 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
• SMILES: CC(=O)C1(C)CCC(n2ncc(C(=O)N(CC(=O)c3c(Cl)cccc3Cl)C3C[C@@H]4[C@H](C3)C4(C)C)c2C)CC1.Cc1c(C(=O)N(CC(=O)c2c(Cl)cccc2Cl)C2C[C@@H]3[C@H](C2)C3(C)C)cnn1C1CCC(C)(C(=O)O)CC1
• InChI: InChI=1S/C30H37Cl2N3O3.C29H35Cl2N3O4/c1-17-21(15-33-35(17)19-9-11-30(5,12-10-19)18(2)36)28(38)34(20-13-22-23(14-20)29(22,3)4)16-26(37)27-24(31)7-6-8-25(27)32;1-16-19(14-32-34(16)17-8-10-29(4,11-9-17)27(37)38)26(36)33(18-12-20-21(13-18)28(20,2)3)15-24(35)25-22(30)6-5-7-23(25)31/h6-8,15,19-20,22-23H,9-14,16H2,1-5H3;5-7,14,17-18,20-21H,8-13,15H2,1-4H3,(H,37,38)/t19?,20?,22-,23+,30?;17?,18?,20-,21+,29?
• InChIKey: QVUOCLUYFJMKOJ-GSBDTNCUSA-N
• XLogP: 13.43
• TPSA: 164.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1119.07
LogP ≤ 5	13.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(=O)C1(C)CCC(n2ncc(C(=O)N(CC(=O)c3c(Cl)cccc3Cl)C3C[C@@H]4[C@H](C3)C4(C)C)c2C)CC1.Cc1c(C(=O)N(CC(=O)c2c(Cl)cccc2Cl)C2C[C@@H]3[C@H](C2)C3(C)C)cnn1C1CCC(C)(C(=O)O)CC1.

What is the InChIKey of 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?

The InChIKey is QVUOCLUYFJMKOJ-GSBDTNCUSA-N. The full InChI is InChI=1S/C30H37Cl2N3O3.C29H35Cl2N3O4/c1-17-21(15-33-35(17)19-9-11-30(5,12-10-19)18(2)36)28(38)34(20-13-22-23(14-20)29(22,3)4)16-26(37)27-24(31)7-6-8-25(27)32;1-16-19(14-32-34(16)17-8-10-29(4,11-9-17)27(37)38)26(36)33(18-12-20-21(13-18)28(20,2)3)15-24(35)25-22(30)6-5-7-23(25)31/h6-8,15,19-20,22-23H,9-14,16H2,1-5H3;5-7,14,17-18,20-21H,8-13,15H2,1-4H3,(H,37,38)/t19?,20?,22-,23+,30?;17?,18?,20-,21+,29?.

What are the key properties of 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?

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 has a molecular weight of 1119.07 g/mol, XLogP of 13.43, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 160533082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).