5-[4-(difluoromethoxy)-6-(4,4,4-trifluorobutyl)-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide

C25H33F5N4O2 — CID 153296686

IUPAC5-[4-(difluoromethoxy)-6-(4,4,4-trifluorobutyl)-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NCC2CCC(C)CC2)c(C)c1-c1cnc(CCCC(F)(F)F)cc1OC(F)F
InChIInChI=1S/C25H33F5N4O2/c1-4-34-22(16(3)21(33-34)23(35)32-13-17-9-7-15(2)8-10-17)19-14-31-18(6-5-11-25(28,29)30)12-20(19)36-24(26)27/h12,14-15,17,24H,4-11,13H2,1-3H3,(H,32,35)
InChIKeyGHBPPUWZAXFNQB-UHFFFAOYSA-N
MW516.56 g/mol
LogP6.32
Rot. Bonds10

About 5-[4-(difluoromethoxy)-6-(4,4,4-trifluorobutyl)-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide

5-[4-(difluoromethoxy)-6-(4,4,4-trifluorobutyl)-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide (PubChem CID 153296686) has the molecular formula C25H33F5N4O2 and a molecular weight of 516.56 g/mol. Its IUPAC name is 5-[4-(difluoromethoxy)-6-(4,4,4-trifluorobutyl)-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[4-(difluoromethoxy)-6-(4,4,4-trifluorobutyl)-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
PubChem CID153296686
Molecular FormulaC25H33F5N4O2
Molecular Weight516.56 g/mol
Exact Mass516.25
IUPAC Name5-[4-(difluoromethoxy)-6-(4,4,4-trifluorobutyl)-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NCC2CCC(C)CC2)c(C)c1-c1cnc(CCCC(F)(F)F)cc1OC(F)F
InChIInChI=1S/C25H33F5N4O2/c1-4-34-22(16(3)21(33-34)23(35)32-13-17-9-7-15(2)8-10-17)19-14-31-18(6-5-11-25(28,29)30)12-20(19)36-24(26)27/h12,14-15,17,24H,4-11,13H2,1-3H3,(H,32,35)
InChIKeyGHBPPUWZAXFNQB-UHFFFAOYSA-N
XLogP6.32
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.56
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethoxy)-6-(4,4,4-trifluorobutyl)-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide?
The IUPAC name of 5-[4-(difluoromethoxy)-6-(4,4,4-trifluorobutyl)-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide (CID 153296686) is 5-[4-(difluoromethoxy)-6-(4,4,4-trifluorobutyl)-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 5-[4-(difluoromethoxy)-6-(4,4,4-trifluorobutyl)-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for 5-[4-(difluoromethoxy)-6-(4,4,4-trifluorobutyl)-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide is CCn1nc(C(=O)NCC2CCC(C)CC2)c(C)c1-c1cnc(CCCC(F)(F)F)cc1OC(F)F.
What is the InChIKey of 5-[4-(difluoromethoxy)-6-(4,4,4-trifluorobutyl)-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide?
The InChIKey is GHBPPUWZAXFNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F5N4O2/c1-4-34-22(16(3)21(33-34)23(35)32-13-17-9-7-15(2)8-10-17)19-14-31-18(6-5-11-25(28,29)30)12-20(19)36-24(26)27/h12,14-15,17,24H,4-11,13H2,1-3H3,(H,32,35).
What are the key properties of 5-[4-(difluoromethoxy)-6-(4,4,4-trifluorobutyl)-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide?
5-[4-(difluoromethoxy)-6-(4,4,4-trifluorobutyl)-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide has a molecular weight of 516.56 g/mol, XLogP of 6.32, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethoxy)-6-(4,4,4-trifluorobutyl)-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 153296686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).