4-[4-[cyclohexyl-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid

C26H29Cl2F3N4O4 — CID 134466419

About 4-[4-[cyclohexyl-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid

4-[4-[cyclohexyl-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 134466419) has the molecular formula C26H29Cl2F3N4O4 and a molecular weight of 589.44 g/mol. Its IUPAC name is 4-[4-[cyclohexyl-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[cyclohexyl-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 134466419
• Molecular Formula: C26H29Cl2F3N4O4
• Molecular Weight: 589.44 g/mol
• Exact Mass: 588.15
• IUPAC Name: 4-[4-[cyclohexyl-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
• SMILES: CC1(C(=O)O)CCC(n2ncc(C(=O)N(CC(=O)c3c(Cl)cncc3Cl)C3CCCCC3)c2C(F)(F)F)CC1
• InChI: InChI=1S/C26H29Cl2F3N4O4/c1-25(24(38)39)9-7-16(8-10-25)35-22(26(29,30)31)17(11-33-35)23(37)34(15-5-3-2-4-6-15)14-20(36)21-18(27)12-32-13-19(21)28/h11-13,15-16H,2-10,14H2,1H3,(H,38,39)
• InChIKey: PPJQEBXBSRLEIT-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 105.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.44
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[cyclohexyl-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[cyclohexyl-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid (CID 134466419) is 4-[4-[cyclohexyl-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-[cyclohexyl-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-[cyclohexyl-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCC(n2ncc(C(=O)N(CC(=O)c3c(Cl)cncc3Cl)C3CCCCC3)c2C(F)(F)F)CC1.

What is the InChIKey of 4-[4-[cyclohexyl-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

The InChIKey is PPJQEBXBSRLEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2F3N4O4/c1-25(24(38)39)9-7-16(8-10-25)35-22(26(29,30)31)17(11-33-35)23(37)34(15-5-3-2-4-6-15)14-20(36)21-18(27)12-32-13-19(21)28/h11-13,15-16H,2-10,14H2,1H3,(H,38,39).

What are the key properties of 4-[4-[cyclohexyl-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

4-[4-[cyclohexyl-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 589.44 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[cyclohexyl-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 134466419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).