5-[4-(difluoromethoxy)-6-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-methylpyrazole-3-carboxamide

C25H30F8N4O3 — CID 162370419

IUPAC5-[4-(difluoromethoxy)-6-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-methylpyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NCC2(O)CCC(C)CC2)c(C)c1-c1cnc(CC(C(F)(F)F)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C25H30F8N4O3/c1-4-37-20(14(3)19(36-37)21(38)35-12-23(39)7-5-13(2)6-8-23)16-11-34-15(9-17(16)40-22(26)27)10-18(24(28,29)30)25(31,32)33/h9,11,13,18,22,39H,4-8,10,12H2,1-3H3,(H,35,38)
InChIKeyADDMQHWPVRZYPZ-UHFFFAOYSA-N
MW586.52 g/mol
LogP5.83
Rot. Bonds9

About 5-[4-(difluoromethoxy)-6-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-methylpyrazole-3-carboxamide

5-[4-(difluoromethoxy)-6-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-methylpyrazole-3-carboxamide (PubChem CID 162370419) has the molecular formula C25H30F8N4O3 and a molecular weight of 586.52 g/mol. Its IUPAC name is 5-[4-(difluoromethoxy)-6-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[4-(difluoromethoxy)-6-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-methylpyrazole-3-carboxamide
PubChem CID162370419
Molecular FormulaC25H30F8N4O3
Molecular Weight586.52 g/mol
Exact Mass586.22
IUPAC Name5-[4-(difluoromethoxy)-6-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-methylpyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NCC2(O)CCC(C)CC2)c(C)c1-c1cnc(CC(C(F)(F)F)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C25H30F8N4O3/c1-4-37-20(14(3)19(36-37)21(38)35-12-23(39)7-5-13(2)6-8-23)16-11-34-15(9-17(16)40-22(26)27)10-18(24(28,29)30)25(31,32)33/h9,11,13,18,22,39H,4-8,10,12H2,1-3H3,(H,35,38)
InChIKeyADDMQHWPVRZYPZ-UHFFFAOYSA-N
XLogP5.83
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.52
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethoxy)-6-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-methylpyrazole-3-carboxamide?
The IUPAC name of 5-[4-(difluoromethoxy)-6-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-methylpyrazole-3-carboxamide (CID 162370419) is 5-[4-(difluoromethoxy)-6-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[4-(difluoromethoxy)-6-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-methylpyrazole-3-carboxamide?
The canonical SMILES for 5-[4-(difluoromethoxy)-6-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-methylpyrazole-3-carboxamide is CCn1nc(C(=O)NCC2(O)CCC(C)CC2)c(C)c1-c1cnc(CC(C(F)(F)F)C(F)(F)F)cc1OC(F)F.
What is the InChIKey of 5-[4-(difluoromethoxy)-6-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-methylpyrazole-3-carboxamide?
The InChIKey is ADDMQHWPVRZYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F8N4O3/c1-4-37-20(14(3)19(36-37)21(38)35-12-23(39)7-5-13(2)6-8-23)16-11-34-15(9-17(16)40-22(26)27)10-18(24(28,29)30)25(31,32)33/h9,11,13,18,22,39H,4-8,10,12H2,1-3H3,(H,35,38).
What are the key properties of 5-[4-(difluoromethoxy)-6-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-methylpyrazole-3-carboxamide?
5-[4-(difluoromethoxy)-6-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-methylpyrazole-3-carboxamide has a molecular weight of 586.52 g/mol, XLogP of 5.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethoxy)-6-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 162370419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).