4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(4-ethylsulfonylcyclohexyl)methyl]-1-methylpyrazole-3-carboxamide

C26H33ClF5N3O4S — CID 146287552

About 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(4-ethylsulfonylcyclohexyl)methyl]-1-methylpyrazole-3-carboxamide

4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(4-ethylsulfonylcyclohexyl)methyl]-1-methylpyrazole-3-carboxamide (PubChem CID 146287552) has the molecular formula C26H33ClF5N3O4S and a molecular weight of 614.08 g/mol. Its IUPAC name is 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(4-ethylsulfonylcyclohexyl)methyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(4-ethylsulfonylcyclohexyl)methyl]-1-methylpyrazole-3-carboxamide
• PubChem CID: 146287552
• Molecular Formula: C26H33ClF5N3O4S
• Molecular Weight: 614.08 g/mol
• Exact Mass: 613.18
• IUPAC Name: 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(4-ethylsulfonylcyclohexyl)methyl]-1-methylpyrazole-3-carboxamide
• SMILES: CCS(=O)(=O)C1CCC(CNC(=O)c2nn(C)c(-c3ccc(CC(C)(C)C(F)(F)F)cc3OC(F)F)c2Cl)CC1
• InChI: InChI=1S/C26H33ClF5N3O4S/c1-5-40(37,38)17-9-6-15(7-10-17)14-33-23(36)21-20(27)22(35(4)34-21)18-11-8-16(12-19(18)39-24(28)29)13-25(2,3)26(30,31)32/h8,11-12,15,17,24H,5-7,9-10,13-14H2,1-4H3,(H,33,36)
• InChIKey: PXQHWAPBCDXPGM-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 90.29 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	614.08
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(4-ethylsulfonylcyclohexyl)methyl]-1-methylpyrazole-3-carboxamide?

The IUPAC name of 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(4-ethylsulfonylcyclohexyl)methyl]-1-methylpyrazole-3-carboxamide (CID 146287552) is 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(4-ethylsulfonylcyclohexyl)methyl]-1-methylpyrazole-3-carboxamide.

What is the SMILES notation for 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(4-ethylsulfonylcyclohexyl)methyl]-1-methylpyrazole-3-carboxamide?

The canonical SMILES for 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(4-ethylsulfonylcyclohexyl)methyl]-1-methylpyrazole-3-carboxamide is CCS(=O)(=O)C1CCC(CNC(=O)c2nn(C)c(-c3ccc(CC(C)(C)C(F)(F)F)cc3OC(F)F)c2Cl)CC1.

What is the InChIKey of 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(4-ethylsulfonylcyclohexyl)methyl]-1-methylpyrazole-3-carboxamide?

The InChIKey is PXQHWAPBCDXPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClF5N3O4S/c1-5-40(37,38)17-9-6-15(7-10-17)14-33-23(36)21-20(27)22(35(4)34-21)18-11-8-16(12-19(18)39-24(28)29)13-25(2,3)26(30,31)32/h8,11-12,15,17,24H,5-7,9-10,13-14H2,1-4H3,(H,33,36).

What are the key properties of 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(4-ethylsulfonylcyclohexyl)methyl]-1-methylpyrazole-3-carboxamide?

4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(4-ethylsulfonylcyclohexyl)methyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 614.08 g/mol, XLogP of 6.20, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(4-ethylsulfonylcyclohexyl)methyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 146287552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).