5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-(2-hydroxy-2-methylpropyl)-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-4-methylpyrazole-3-carboxamide

C29H40F5N3O6S — CID 146287381

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

5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-(2-hydroxy-2-methylpropyl)-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-4-methylpyrazole-3-carboxamide (PubChem CID 146287381) has the molecular formula C29H40F5N3O6S and a molecular weight of 653.71 g/mol. Its IUPAC name is 5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-(2-hydroxy-2-methylpropyl)-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-4-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-(2-hydroxy-2-methylpropyl)-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-4-methylpyrazole-3-carboxamide
• PubChem CID: 146287381
• Molecular Formula: C29H40F5N3O6S
• Molecular Weight: 653.71 g/mol
• Exact Mass: 653.26
• IUPAC Name: 5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-(2-hydroxy-2-methylpropyl)-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-4-methylpyrazole-3-carboxamide
• SMILES: Cc1c(C(=O)NCC2(O)CCC(S(C)(=O)=O)CC2)nn(CC(C)(C)O)c1-c1ccc(CC(C)(C)C(F)(F)F)cc1OC(F)F
• InChI: InChI=1S/C29H40F5N3O6S/c1-17-22(24(38)35-15-28(40)11-9-19(10-12-28)44(6,41)42)36-37(16-27(4,5)39)23(17)20-8-7-18(13-21(20)43-25(30)31)14-26(2,3)29(32,33)34/h7-8,13,19,25,39-40H,9-12,14-16H2,1-6H3,(H,35,38)
• InChIKey: BUXDMNXMXREYRY-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 130.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.71
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-(2-hydroxy-2-methylpropyl)-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-4-methylpyrazole-3-carboxamide (CID 146287381) is 5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-(2-hydroxy-2-methylpropyl)-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-4-methylpyrazole-3-carboxamide.

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

The canonical SMILES for 5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-(2-hydroxy-2-methylpropyl)-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-4-methylpyrazole-3-carboxamide is Cc1c(C(=O)NCC2(O)CCC(S(C)(=O)=O)CC2)nn(CC(C)(C)O)c1-c1ccc(CC(C)(C)C(F)(F)F)cc1OC(F)F.

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

The InChIKey is BUXDMNXMXREYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F5N3O6S/c1-17-22(24(38)35-15-28(40)11-9-19(10-12-28)44(6,41)42)36-37(16-27(4,5)39)23(17)20-8-7-18(13-21(20)43-25(30)31)14-26(2,3)29(32,33)34/h7-8,13,19,25,39-40H,9-12,14-16H2,1-6H3,(H,35,38).

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

5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-(2-hydroxy-2-methylpropyl)-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-4-methylpyrazole-3-carboxamide has a molecular weight of 653.71 g/mol, XLogP of 4.81, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-(2-hydroxy-2-methylpropyl)-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 146287381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).