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

C25H31ClF5N3O2 — CID 153296056

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

4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide (PubChem CID 153296056) has the molecular formula C25H31ClF5N3O2 and a molecular weight of 535.99 g/mol. Its IUPAC name is 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
• PubChem CID: 153296056
• Molecular Formula: C25H31ClF5N3O2
• Molecular Weight: 535.99 g/mol
• Exact Mass: 535.20
• IUPAC Name: 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
• SMILES: CC1CCC(CNC(=O)c2nn(C)c(-c3ccc(CC(C)(C)C(F)(F)F)cc3OC(F)F)c2Cl)CC1
• InChI: InChI=1S/C25H31ClF5N3O2/c1-14-5-7-15(8-6-14)13-32-22(35)20-19(26)21(34(4)33-20)17-10-9-16(11-18(17)36-23(27)28)12-24(2,3)25(29,30)31/h9-11,14-15,23H,5-8,12-13H2,1-4H3,(H,32,35)
• InChIKey: HXWUHVLTQHCQJU-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.99
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide (CID 153296056) is 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide.

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

The canonical SMILES for 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide is CC1CCC(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]-1-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide?

The InChIKey is HXWUHVLTQHCQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClF5N3O2/c1-14-5-7-15(8-6-14)13-32-22(35)20-19(26)21(34(4)33-20)17-10-9-16(11-18(17)36-23(27)28)12-24(2,3)25(29,30)31/h9-11,14-15,23H,5-8,12-13H2,1-4H3,(H,32,35).

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

4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide has a molecular weight of 535.99 g/mol, XLogP of 7.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 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]-1-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 153296056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).