4-[5-[[2-(2,6-dichloro-4-methoxyphenyl)-2-oxoethyl]-(4,4-dimethylcyclohexyl)carbamoyl]-4-(1,1-difluoroprop-2-enyl)-2-pyridinyl]cyclohexane-1-carboxylic acid

C33H38Cl2F2N2O5 — CID 162569888

About 4-[5-[[2-(2,6-dichloro-4-methoxyphenyl)-2-oxoethyl]-(4,4-dimethylcyclohexyl)carbamoyl]-4-(1,1-difluoroprop-2-enyl)-2-pyridinyl]cyclohexane-1-carboxylic acid

4-[5-[[2-(2,6-dichloro-4-methoxyphenyl)-2-oxoethyl]-(4,4-dimethylcyclohexyl)carbamoyl]-4-(1,1-difluoroprop-2-enyl)-2-pyridinyl]cyclohexane-1-carboxylic acid (PubChem CID 162569888) has the molecular formula C33H38Cl2F2N2O5 and a molecular weight of 651.58 g/mol. Its IUPAC name is 4-[5-[[2-(2,6-dichloro-4-methoxyphenyl)-2-oxoethyl]-(4,4-dimethylcyclohexyl)carbamoyl]-4-(1,1-difluoroprop-2-enyl)-2-pyridinyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[5-[[2-(2,6-dichloro-4-methoxyphenyl)-2-oxoethyl]-(4,4-dimethylcyclohexyl)carbamoyl]-4-(1,1-difluoroprop-2-enyl)-2-pyridinyl]cyclohexane-1-carboxylic acid
• PubChem CID: 162569888
• Molecular Formula: C33H38Cl2F2N2O5
• Molecular Weight: 651.58 g/mol
• Exact Mass: 650.21
• IUPAC Name: 4-[5-[[2-(2,6-dichloro-4-methoxyphenyl)-2-oxoethyl]-(4,4-dimethylcyclohexyl)carbamoyl]-4-(1,1-difluoroprop-2-enyl)-2-pyridinyl]cyclohexane-1-carboxylic acid
• SMILES: C=CC(F)(F)c1cc(C2CCC(C(=O)O)CC2)ncc1C(=O)N(CC(=O)c1c(Cl)cc(OC)cc1Cl)C1CCC(C)(C)CC1
• InChI: InChI=1S/C33H38Cl2F2N2O5/c1-5-33(36,37)24-16-27(19-6-8-20(9-7-19)31(42)43)38-17-23(24)30(41)39(21-10-12-32(2,3)13-11-21)18-28(40)29-25(34)14-22(44-4)15-26(29)35/h5,14-17,19-21H,1,6-13,18H2,2-4H3,(H,42,43)
• InChIKey: GNYNJQLXZGAUBC-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 96.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.58
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[2-(2,6-dichloro-4-methoxyphenyl)-2-oxoethyl]-(4,4-dimethylcyclohexyl)carbamoyl]-4-(1,1-difluoroprop-2-enyl)-2-pyridinyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[5-[[2-(2,6-dichloro-4-methoxyphenyl)-2-oxoethyl]-(4,4-dimethylcyclohexyl)carbamoyl]-4-(1,1-difluoroprop-2-enyl)-2-pyridinyl]cyclohexane-1-carboxylic acid (CID 162569888) is 4-[5-[[2-(2,6-dichloro-4-methoxyphenyl)-2-oxoethyl]-(4,4-dimethylcyclohexyl)carbamoyl]-4-(1,1-difluoroprop-2-enyl)-2-pyridinyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[5-[[2-(2,6-dichloro-4-methoxyphenyl)-2-oxoethyl]-(4,4-dimethylcyclohexyl)carbamoyl]-4-(1,1-difluoroprop-2-enyl)-2-pyridinyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[5-[[2-(2,6-dichloro-4-methoxyphenyl)-2-oxoethyl]-(4,4-dimethylcyclohexyl)carbamoyl]-4-(1,1-difluoroprop-2-enyl)-2-pyridinyl]cyclohexane-1-carboxylic acid is C=CC(F)(F)c1cc(C2CCC(C(=O)O)CC2)ncc1C(=O)N(CC(=O)c1c(Cl)cc(OC)cc1Cl)C1CCC(C)(C)CC1.

What is the InChIKey of 4-[5-[[2-(2,6-dichloro-4-methoxyphenyl)-2-oxoethyl]-(4,4-dimethylcyclohexyl)carbamoyl]-4-(1,1-difluoroprop-2-enyl)-2-pyridinyl]cyclohexane-1-carboxylic acid?

The InChIKey is GNYNJQLXZGAUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38Cl2F2N2O5/c1-5-33(36,37)24-16-27(19-6-8-20(9-7-19)31(42)43)38-17-23(24)30(41)39(21-10-12-32(2,3)13-11-21)18-28(40)29-25(34)14-22(44-4)15-26(29)35/h5,14-17,19-21H,1,6-13,18H2,2-4H3,(H,42,43).

What are the key properties of 4-[5-[[2-(2,6-dichloro-4-methoxyphenyl)-2-oxoethyl]-(4,4-dimethylcyclohexyl)carbamoyl]-4-(1,1-difluoroprop-2-enyl)-2-pyridinyl]cyclohexane-1-carboxylic acid?

4-[5-[[2-(2,6-dichloro-4-methoxyphenyl)-2-oxoethyl]-(4,4-dimethylcyclohexyl)carbamoyl]-4-(1,1-difluoroprop-2-enyl)-2-pyridinyl]cyclohexane-1-carboxylic acid has a molecular weight of 651.58 g/mol, XLogP of 8.33, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[2-(2,6-dichloro-4-methoxyphenyl)-2-oxoethyl]-(4,4-dimethylcyclohexyl)carbamoyl]-4-(1,1-difluoroprop-2-enyl)-2-pyridinyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 162569888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).