4-chloro-5-[2-(difluoromethoxy)-4-[1-(trifluoromethyl)cyclopropanecarbonyl]phenyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide

C26H29ClF5N3O6S — CID 146287576

About 4-chloro-5-[2-(difluoromethoxy)-4-[1-(trifluoromethyl)cyclopropanecarbonyl]phenyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide

4-chloro-5-[2-(difluoromethoxy)-4-[1-(trifluoromethyl)cyclopropanecarbonyl]phenyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (PubChem CID 146287576) has the molecular formula C26H29ClF5N3O6S and a molecular weight of 642.04 g/mol. Its IUPAC name is 4-chloro-5-[2-(difluoromethoxy)-4-[1-(trifluoromethyl)cyclopropanecarbonyl]phenyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-5-[2-(difluoromethoxy)-4-[1-(trifluoromethyl)cyclopropanecarbonyl]phenyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
• PubChem CID: 146287576
• Molecular Formula: C26H29ClF5N3O6S
• Molecular Weight: 642.04 g/mol
• Exact Mass: 641.14
• IUPAC Name: 4-chloro-5-[2-(difluoromethoxy)-4-[1-(trifluoromethyl)cyclopropanecarbonyl]phenyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
• SMILES: CCn1nc(C(=O)NCC2(O)CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1ccc(C(=O)C2(C(F)(F)F)CC2)cc1OC(F)F
• InChI: InChI=1S/C26H29ClF5N3O6S/c1-3-35-20(16-5-4-14(12-17(16)41-23(28)29)21(36)25(10-11-25)26(30,31)32)18(27)19(34-35)22(37)33-13-24(38)8-6-15(7-9-24)42(2,39)40/h4-5,12,15,23,38H,3,6-11,13H2,1-2H3,(H,33,37)
• InChIKey: KYMOPWADSZOYOE-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 127.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.04
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-(difluoromethoxy)-4-[1-(trifluoromethyl)cyclopropanecarbonyl]phenyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?

The IUPAC name of 4-chloro-5-[2-(difluoromethoxy)-4-[1-(trifluoromethyl)cyclopropanecarbonyl]phenyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (CID 146287576) is 4-chloro-5-[2-(difluoromethoxy)-4-[1-(trifluoromethyl)cyclopropanecarbonyl]phenyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for 4-chloro-5-[2-(difluoromethoxy)-4-[1-(trifluoromethyl)cyclopropanecarbonyl]phenyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?

The canonical SMILES for 4-chloro-5-[2-(difluoromethoxy)-4-[1-(trifluoromethyl)cyclopropanecarbonyl]phenyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide is CCn1nc(C(=O)NCC2(O)CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1ccc(C(=O)C2(C(F)(F)F)CC2)cc1OC(F)F.

What is the InChIKey of 4-chloro-5-[2-(difluoromethoxy)-4-[1-(trifluoromethyl)cyclopropanecarbonyl]phenyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?

The InChIKey is KYMOPWADSZOYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF5N3O6S/c1-3-35-20(16-5-4-14(12-17(16)41-23(28)29)21(36)25(10-11-25)26(30,31)32)18(27)19(34-35)22(37)33-13-24(38)8-6-15(7-9-24)42(2,39)40/h4-5,12,15,23,38H,3,6-11,13H2,1-2H3,(H,33,37).

What are the key properties of 4-chloro-5-[2-(difluoromethoxy)-4-[1-(trifluoromethyl)cyclopropanecarbonyl]phenyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?

4-chloro-5-[2-(difluoromethoxy)-4-[1-(trifluoromethyl)cyclopropanecarbonyl]phenyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide has a molecular weight of 642.04 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[2-(difluoromethoxy)-4-[1-(trifluoromethyl)cyclopropanecarbonyl]phenyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 146287576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).