1-[3-[[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone

C21H23F5N4O — CID 166919512

IUPAC1-[3-[[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone
SMILESCC(=O)N1CCc2c(CN3CCC(c4cc(F)cc(F)c4C(F)(F)F)CC3)n[nH]c2C1
InChIInChI=1S/C21H23F5N4O/c1-12(31)30-7-4-15-18(27-28-19(15)11-30)10-29-5-2-13(3-6-29)16-8-14(22)9-17(23)20(16)21(24,25)26/h8-9,13H,2-7,10-11H2,1H3,(H,27,28)
InChIKeySLKICEYAKCKHLW-UHFFFAOYSA-N
MW442.43 g/mol
LogP3.99
Rot. Bonds3

About 1-[3-[[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone

1-[3-[[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone (PubChem CID 166919512) has the molecular formula C21H23F5N4O and a molecular weight of 442.43 g/mol. Its IUPAC name is 1-[3-[[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone
PubChem CID166919512
Molecular FormulaC21H23F5N4O
Molecular Weight442.43 g/mol
Exact Mass442.18
IUPAC Name1-[3-[[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone
SMILESCC(=O)N1CCc2c(CN3CCC(c4cc(F)cc(F)c4C(F)(F)F)CC3)n[nH]c2C1
InChIInChI=1S/C21H23F5N4O/c1-12(31)30-7-4-15-18(27-28-19(15)11-30)10-29-5-2-13(3-6-29)16-8-14(22)9-17(23)20(16)21(24,25)26/h8-9,13H,2-7,10-11H2,1H3,(H,27,28)
InChIKeySLKICEYAKCKHLW-UHFFFAOYSA-N
XLogP3.99
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone?
The IUPAC name of 1-[3-[[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone (CID 166919512) is 1-[3-[[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone.
What is the SMILES notation for 1-[3-[[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone?
The canonical SMILES for 1-[3-[[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone is CC(=O)N1CCc2c(CN3CCC(c4cc(F)cc(F)c4C(F)(F)F)CC3)n[nH]c2C1.
What is the InChIKey of 1-[3-[[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone?
The InChIKey is SLKICEYAKCKHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F5N4O/c1-12(31)30-7-4-15-18(27-28-19(15)11-30)10-29-5-2-13(3-6-29)16-8-14(22)9-17(23)20(16)21(24,25)26/h8-9,13H,2-7,10-11H2,1H3,(H,27,28).
What are the key properties of 1-[3-[[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone?
1-[3-[[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone has a molecular weight of 442.43 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone is sourced from PubChem (CID 166919512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).