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

C26H31ClF5N3O4 — CID 153296102

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

4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropanoyl)phenyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide (PubChem CID 153296102) has the molecular formula C26H31ClF5N3O4 and a molecular weight of 579.99 g/mol. Its IUPAC name is 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropanoyl)phenyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropanoyl)phenyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
• PubChem CID: 153296102
• Molecular Formula: C26H31ClF5N3O4
• Molecular Weight: 579.99 g/mol
• Exact Mass: 579.19
• IUPAC Name: 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropanoyl)phenyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
• SMILES: CCn1nc(C(=O)NCC2(O)CCC(C)CC2)c(Cl)c1-c1ccc(C(=O)C(C)(C)C(F)(F)F)cc1OC(F)F
• InChI: InChI=1S/C26H31ClF5N3O4/c1-5-35-20(18(27)19(34-35)22(37)33-13-25(38)10-8-14(2)9-11-25)16-7-6-15(12-17(16)39-23(28)29)21(36)24(3,4)26(30,31)32/h6-7,12,14,23,38H,5,8-11,13H2,1-4H3,(H,33,37)
• InChIKey: QHADIGHRBUZTAX-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.99
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
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-dimethylpropanoyl)phenyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide?

The IUPAC name of 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropanoyl)phenyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide (CID 153296102) is 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropanoyl)phenyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide.

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

The canonical SMILES for 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropanoyl)phenyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide is CCn1nc(C(=O)NCC2(O)CCC(C)CC2)c(Cl)c1-c1ccc(C(=O)C(C)(C)C(F)(F)F)cc1OC(F)F.

What is the InChIKey of 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropanoyl)phenyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide?

The InChIKey is QHADIGHRBUZTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClF5N3O4/c1-5-35-20(18(27)19(34-35)22(37)33-13-25(38)10-8-14(2)9-11-25)16-7-6-15(12-17(16)39-23(28)29)21(36)24(3,4)26(30,31)32/h6-7,12,14,23,38H,5,8-11,13H2,1-4H3,(H,33,37).

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

4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropanoyl)phenyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide has a molecular weight of 579.99 g/mol, XLogP of 6.27, 9 rotatable bonds, 2 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-dimethylpropanoyl)phenyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 153296102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).