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

C26H31F8N3O4S — CID 146287813

IUPAC5-[2-(difluoromethoxy)-4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]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(CC(C(F)(F)F)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C26H31F8N3O4S/c1-4-37-22(14(2)21(36-37)23(38)35-13-15-5-8-17(9-6-15)42(3,39)40)18-10-7-16(11-19(18)41-24(27)28)12-20(25(29,30)31)26(32,33)34/h7,10-11,15,17,20,24H,4-6,8-9,12-13H2,1-3H3,(H,35,38)
InChIKeySUWGKFXRHMLUNI-UHFFFAOYSA-N
MW633.60 g/mol
LogP6.10
Rot. Bonds10

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

5-[2-(difluoromethoxy)-4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]phenyl]-1-ethyl-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (PubChem CID 146287813) has the molecular formula C26H31F8N3O4S and a molecular weight of 633.60 g/mol. Its IUPAC name is 5-[2-(difluoromethoxy)-4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]phenyl]-1-ethyl-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[2-(difluoromethoxy)-4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]phenyl]-1-ethyl-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
PubChem CID146287813
Molecular FormulaC26H31F8N3O4S
Molecular Weight633.60 g/mol
Exact Mass633.19
IUPAC Name5-[2-(difluoromethoxy)-4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]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(CC(C(F)(F)F)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C26H31F8N3O4S/c1-4-37-22(14(2)21(36-37)23(38)35-13-15-5-8-17(9-6-15)42(3,39)40)18-10-7-16(11-19(18)41-24(27)28)12-20(25(29,30)31)26(32,33)34/h7,10-11,15,17,20,24H,4-6,8-9,12-13H2,1-3H3,(H,35,38)
InChIKeySUWGKFXRHMLUNI-UHFFFAOYSA-N
XLogP6.10
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.60
LogP ≤ 56.10
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-trifluoro-2-(trifluoromethyl)propyl]phenyl]-1-ethyl-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
The IUPAC name of 5-[2-(difluoromethoxy)-4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]phenyl]-1-ethyl-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (CID 146287813) is 5-[2-(difluoromethoxy)-4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]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-trifluoro-2-(trifluoromethyl)propyl]phenyl]-1-ethyl-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for 5-[2-(difluoromethoxy)-4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]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(CC(C(F)(F)F)C(F)(F)F)cc1OC(F)F.
What is the InChIKey of 5-[2-(difluoromethoxy)-4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]phenyl]-1-ethyl-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
The InChIKey is SUWGKFXRHMLUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F8N3O4S/c1-4-37-22(14(2)21(36-37)23(38)35-13-15-5-8-17(9-6-15)42(3,39)40)18-10-7-16(11-19(18)41-24(27)28)12-20(25(29,30)31)26(32,33)34/h7,10-11,15,17,20,24H,4-6,8-9,12-13H2,1-3H3,(H,35,38).
What are the key properties of 5-[2-(difluoromethoxy)-4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]phenyl]-1-ethyl-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
5-[2-(difluoromethoxy)-4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]phenyl]-1-ethyl-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide has a molecular weight of 633.60 g/mol, XLogP of 6.10, 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-trifluoro-2-(trifluoromethyl)propyl]phenyl]-1-ethyl-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 146287813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).