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

C26H34F5N3O4S — CID 146287234

IUPAC5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)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(CCCC(F)(F)F)cc1OC(F)F
InChIInChI=1S/C26H34F5N3O4S/c1-4-34-23(20-12-9-17(6-5-13-26(29,30)31)14-21(20)38-25(27)28)16(2)22(33-34)24(35)32-15-18-7-10-19(11-8-18)39(3,36)37/h9,12,14,18-19,25H,4-8,10-11,13,15H2,1-3H3,(H,32,35)
InChIKeyQLMNNIQWOZGYCF-UHFFFAOYSA-N
MW579.63 g/mol
LogP5.70
Rot. Bonds11

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

5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-1-ethyl-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (PubChem CID 146287234) has the molecular formula C26H34F5N3O4S and a molecular weight of 579.63 g/mol. Its IUPAC name is 5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-1-ethyl-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-1-ethyl-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
PubChem CID146287234
Molecular FormulaC26H34F5N3O4S
Molecular Weight579.63 g/mol
Exact Mass579.22
IUPAC Name5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)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(CCCC(F)(F)F)cc1OC(F)F
InChIInChI=1S/C26H34F5N3O4S/c1-4-34-23(20-12-9-17(6-5-13-26(29,30)31)14-21(20)38-25(27)28)16(2)22(33-34)24(35)32-15-18-7-10-19(11-8-18)39(3,36)37/h9,12,14,18-19,25H,4-8,10-11,13,15H2,1-3H3,(H,32,35)
InChIKeyQLMNNIQWOZGYCF-UHFFFAOYSA-N
XLogP5.70
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.63
LogP ≤ 55.70
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-(4,4,4-trifluorobutyl)phenyl]-1-ethyl-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
The IUPAC name of 5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-1-ethyl-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (CID 146287234) is 5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-1-ethyl-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-1-ethyl-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for 5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)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(CCCC(F)(F)F)cc1OC(F)F.
What is the InChIKey of 5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-1-ethyl-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
The InChIKey is QLMNNIQWOZGYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F5N3O4S/c1-4-34-23(20-12-9-17(6-5-13-26(29,30)31)14-21(20)38-25(27)28)16(2)22(33-34)24(35)32-15-18-7-10-19(11-8-18)39(3,36)37/h9,12,14,18-19,25H,4-8,10-11,13,15H2,1-3H3,(H,32,35).
What are the key properties of 5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-1-ethyl-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-1-ethyl-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide has a molecular weight of 579.63 g/mol, XLogP of 5.70, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-1-ethyl-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 146287234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).