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

C23H27F5N4O2 — CID 131966376

IUPAC1-[3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCc2c(C(O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)n[nH]c2C1
InChIInChI=1S/C23H27F5N4O2/c1-12(2)21(33)32-10-7-15-17(11-32)29-30-20(15)22(34)31-8-5-13(6-9-31)14-3-4-16(24)19(25)18(14)23(26,27)28/h3-4,12-13,22,34H,5-11H2,1-2H3,(H,29,30)
InChIKeyBFASZJRDYAZLCU-UHFFFAOYSA-N
MW486.49 g/mol
LogP4.12
Rot. Bonds4

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

1-[3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-2-methylpropan-1-one (PubChem CID 131966376) has the molecular formula C23H27F5N4O2 and a molecular weight of 486.49 g/mol. Its IUPAC name is 1-[3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-2-methylpropan-1-one
PubChem CID131966376
Molecular FormulaC23H27F5N4O2
Molecular Weight486.49 g/mol
Exact Mass486.21
IUPAC Name1-[3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCc2c(C(O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)n[nH]c2C1
InChIInChI=1S/C23H27F5N4O2/c1-12(2)21(33)32-10-7-15-17(11-32)29-30-20(15)22(34)31-8-5-13(6-9-31)14-3-4-16(24)19(25)18(14)23(26,27)28/h3-4,12-13,22,34H,5-11H2,1-2H3,(H,29,30)
InChIKeyBFASZJRDYAZLCU-UHFFFAOYSA-N
XLogP4.12
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-2-methylpropan-1-one (CID 131966376) is 1-[3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCc2c(C(O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)n[nH]c2C1.
What is the InChIKey of 1-[3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-2-methylpropan-1-one?
The InChIKey is BFASZJRDYAZLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F5N4O2/c1-12(2)21(33)32-10-7-15-17(11-32)29-30-20(15)22(34)31-8-5-13(6-9-31)14-3-4-16(24)19(25)18(14)23(26,27)28/h3-4,12-13,22,34H,5-11H2,1-2H3,(H,29,30).
What are the key properties of 1-[3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-2-methylpropan-1-one?
1-[3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-2-methylpropan-1-one has a molecular weight of 486.49 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-2-methylpropan-1-one is sourced from PubChem (CID 131966376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).