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

C26H29Cl2F3N4O4 — CID 149260682

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

(4S)-4-[4-[cyclohexyl-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid (PubChem CID 149260682) has the molecular formula C26H29Cl2F3N4O4 and a molecular weight of 589.44 g/mol. Its IUPAC name is (4S)-4-[4-[cyclohexyl-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (4S)-4-[4-[cyclohexyl-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid
• PubChem CID: 149260682
• Molecular Formula: C26H29Cl2F3N4O4
• Molecular Weight: 589.44 g/mol
• Exact Mass: 588.15
• IUPAC Name: (4S)-4-[4-[cyclohexyl-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid
• SMILES: CC1C[C@@H](n2ncc(C(=O)N(CC(=O)c3c(Cl)cncc3Cl)C3CCCCC3)c2C(F)(F)F)CCC1C(=O)O
• InChI: InChI=1S/C26H29Cl2F3N4O4/c1-14-9-16(7-8-17(14)25(38)39)35-23(26(29,30)31)18(10-33-35)24(37)34(15-5-3-2-4-6-15)13-21(36)22-19(27)11-32-12-20(22)28/h10-12,14-17H,2-9,13H2,1H3,(H,38,39)/t14?,16-,17?/m0/s1
• InChIKey: XPEDOXCILPTWLC-WIHSUSGWSA-N
• XLogP: 6.32
• 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	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

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

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

The canonical SMILES for (4S)-4-[4-[cyclohexyl-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid is CC1C[C@@H](n2ncc(C(=O)N(CC(=O)c3c(Cl)cncc3Cl)C3CCCCC3)c2C(F)(F)F)CCC1C(=O)O.

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

The InChIKey is XPEDOXCILPTWLC-WIHSUSGWSA-N. The full InChI is InChI=1S/C26H29Cl2F3N4O4/c1-14-9-16(7-8-17(14)25(38)39)35-23(26(29,30)31)18(10-33-35)24(37)34(15-5-3-2-4-6-15)13-21(36)22-19(27)11-32-12-20(22)28/h10-12,14-17H,2-9,13H2,1H3,(H,38,39)/t14?,16-,17?/m0/s1.

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

(4S)-4-[4-[cyclohexyl-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid has a molecular weight of 589.44 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[4-[cyclohexyl-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 149260682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).