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

C26H28Cl2F4N4O4 — CID 118399031

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

4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[2-[1-(fluoromethyl)cyclopropyl]ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 118399031) has the molecular formula C26H28Cl2F4N4O4 and a molecular weight of 607.43 g/mol. Its IUPAC name is 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[2-[1-(fluoromethyl)cyclopropyl]ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[2-[1-(fluoromethyl)cyclopropyl]ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 118399031
• Molecular Formula: C26H28Cl2F4N4O4
• Molecular Weight: 607.43 g/mol
• Exact Mass: 606.14
• IUPAC Name: 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[2-[1-(fluoromethyl)cyclopropyl]ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
• SMILES: CC1(C(=O)O)CCC(n2ncc(C(=O)N(CCC3(CF)CC3)CC(=O)c3c(Cl)cncc3Cl)c2C(F)(F)F)CC1
• InChI: InChI=1S/C26H28Cl2F4N4O4/c1-24(23(39)40)4-2-15(3-5-24)36-21(26(30,31)32)16(10-34-36)22(38)35(9-8-25(14-29)6-7-25)13-19(37)20-17(27)11-33-12-18(20)28/h10-12,15H,2-9,13-14H2,1H3,(H,39,40)
• InChIKey: MVBXOSZDBYNADJ-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 105.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.43
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[2-[1-(fluoromethyl)cyclopropyl]ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid (CID 118399031) is 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[2-[1-(fluoromethyl)cyclopropyl]ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[2-[1-(fluoromethyl)cyclopropyl]ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCC(n2ncc(C(=O)N(CCC3(CF)CC3)CC(=O)c3c(Cl)cncc3Cl)c2C(F)(F)F)CC1.

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

The InChIKey is MVBXOSZDBYNADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2F4N4O4/c1-24(23(39)40)4-2-15(3-5-24)36-21(26(30,31)32)16(10-34-36)22(38)35(9-8-25(14-29)6-7-25)13-19(37)20-17(27)11-33-12-18(20)28/h10-12,15H,2-9,13-14H2,1H3,(H,39,40).

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

4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[2-[1-(fluoromethyl)cyclopropyl]ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 607.43 g/mol, XLogP of 6.27, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[2-[1-(fluoromethyl)cyclopropyl]ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 118399031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).