[5-(3,3,3-trifluoro-1-hydroxypropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

C22H24F6N4O2 — CID 123159088

IUPAC[5-(3,3,3-trifluoro-1-hydroxypropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESO=C(c1n[nH]c2c1CN(C(O)CC(F)(F)F)CC2)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C22H24F6N4O2/c23-21(24,25)11-18(33)32-10-7-17-15(12-32)19(30-29-17)20(34)31-8-5-13(6-9-31)14-3-1-2-4-16(14)22(26,27)28/h1-4,13,18,33H,5-12H2,(H,29,30)
InChIKeyWCWRBMCYUVJDEA-UHFFFAOYSA-N
MW490.45 g/mol
LogP4.08
Rot. Bonds4

About [5-(3,3,3-trifluoro-1-hydroxypropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

[5-(3,3,3-trifluoro-1-hydroxypropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (PubChem CID 123159088) has the molecular formula C22H24F6N4O2 and a molecular weight of 490.45 g/mol. Its IUPAC name is [5-(3,3,3-trifluoro-1-hydroxypropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(3,3,3-trifluoro-1-hydroxypropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
PubChem CID123159088
Molecular FormulaC22H24F6N4O2
Molecular Weight490.45 g/mol
Exact Mass490.18
IUPAC Name[5-(3,3,3-trifluoro-1-hydroxypropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESO=C(c1n[nH]c2c1CN(C(O)CC(F)(F)F)CC2)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C22H24F6N4O2/c23-21(24,25)11-18(33)32-10-7-17-15(12-32)19(30-29-17)20(34)31-8-5-13(6-9-31)14-3-1-2-4-16(14)22(26,27)28/h1-4,13,18,33H,5-12H2,(H,29,30)
InChIKeyWCWRBMCYUVJDEA-UHFFFAOYSA-N
XLogP4.08
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.45
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(3,3,3-trifluoro-1-hydroxypropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The IUPAC name of [5-(3,3,3-trifluoro-1-hydroxypropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (CID 123159088) is [5-(3,3,3-trifluoro-1-hydroxypropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for [5-(3,3,3-trifluoro-1-hydroxypropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The canonical SMILES for [5-(3,3,3-trifluoro-1-hydroxypropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is O=C(c1n[nH]c2c1CN(C(O)CC(F)(F)F)CC2)N1CCC(c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of [5-(3,3,3-trifluoro-1-hydroxypropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The InChIKey is WCWRBMCYUVJDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F6N4O2/c23-21(24,25)11-18(33)32-10-7-17-15(12-32)19(30-29-17)20(34)31-8-5-13(6-9-31)14-3-1-2-4-16(14)22(26,27)28/h1-4,13,18,33H,5-12H2,(H,29,30).
What are the key properties of [5-(3,3,3-trifluoro-1-hydroxypropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
[5-(3,3,3-trifluoro-1-hydroxypropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 490.45 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,3,3-trifluoro-1-hydroxypropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 123159088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).