5-[2-(difluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]-1-ethyl-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide

C25H32F5N3O4S — CID 146287412

IUPAC5-[2-(difluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]-1-ethyl-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(C)c1-c1ccc(CCC(F)(F)F)cc1OC(F)F
InChIInChI=1S/C25H32F5N3O4S/c1-4-33-22(19-10-7-16(11-12-25(28,29)30)13-20(19)37-24(26)27)15(2)21(32-33)23(34)31-14-17-5-8-18(9-6-17)38(3,35)36/h7,10,13,17-18,24H,4-6,8-9,11-12,14H2,1-3H3,(H,31,34)
InChIKeyMVHGRNPEFVNONA-UHFFFAOYSA-N
MW565.61 g/mol
LogP5.31
Rot. Bonds10

About 5-[2-(difluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]-1-ethyl-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide

5-[2-(difluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]-1-ethyl-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (PubChem CID 146287412) has the molecular formula C25H32F5N3O4S and a molecular weight of 565.61 g/mol. Its IUPAC name is 5-[2-(difluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]-1-ethyl-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[2-(difluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]-1-ethyl-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
PubChem CID146287412
Molecular FormulaC25H32F5N3O4S
Molecular Weight565.61 g/mol
Exact Mass565.20
IUPAC Name5-[2-(difluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]-1-ethyl-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(C)c1-c1ccc(CCC(F)(F)F)cc1OC(F)F
InChIInChI=1S/C25H32F5N3O4S/c1-4-33-22(19-10-7-16(11-12-25(28,29)30)13-20(19)37-24(26)27)15(2)21(32-33)23(34)31-14-17-5-8-18(9-6-17)38(3,35)36/h7,10,13,17-18,24H,4-6,8-9,11-12,14H2,1-3H3,(H,31,34)
InChIKeyMVHGRNPEFVNONA-UHFFFAOYSA-N
XLogP5.31
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.61
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(difluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]-1-ethyl-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
The IUPAC name of 5-[2-(difluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]-1-ethyl-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (CID 146287412) is 5-[2-(difluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]-1-ethyl-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 5-[2-(difluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]-1-ethyl-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for 5-[2-(difluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]-1-ethyl-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide is CCn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(C)c1-c1ccc(CCC(F)(F)F)cc1OC(F)F.
What is the InChIKey of 5-[2-(difluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]-1-ethyl-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
The InChIKey is MVHGRNPEFVNONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F5N3O4S/c1-4-33-22(19-10-7-16(11-12-25(28,29)30)13-20(19)37-24(26)27)15(2)21(32-33)23(34)31-14-17-5-8-18(9-6-17)38(3,35)36/h7,10,13,17-18,24H,4-6,8-9,11-12,14H2,1-3H3,(H,31,34).
What are the key properties of 5-[2-(difluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]-1-ethyl-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
5-[2-(difluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]-1-ethyl-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide has a molecular weight of 565.61 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(difluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]-1-ethyl-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 146287412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).