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

C21H25F3N4O2 — CID 137456422

IUPAC1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2[nH]nc(C(O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1
InChIInChI=1S/C21H25F3N4O2/c1-13(29)28-11-8-18-16(12-28)19(26-25-18)20(30)27-9-6-14(7-10-27)15-4-2-3-5-17(15)21(22,23)24/h2-5,14,20,30H,6-12H2,1H3,(H,25,26)
InChIKeyGQRVHXWECVUPDJ-UHFFFAOYSA-N
MW422.45 g/mol
LogP3.20
Rot. Bonds3

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

1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 137456422) has the molecular formula C21H25F3N4O2 and a molecular weight of 422.45 g/mol. Its IUPAC name is 1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID137456422
Molecular FormulaC21H25F3N4O2
Molecular Weight422.45 g/mol
Exact Mass422.19
IUPAC Name1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2[nH]nc(C(O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1
InChIInChI=1S/C21H25F3N4O2/c1-13(29)28-11-8-18-16(12-28)19(26-25-18)20(30)27-9-6-14(7-10-27)15-4-2-3-5-17(15)21(22,23)24/h2-5,14,20,30H,6-12H2,1H3,(H,25,26)
InChIKeyGQRVHXWECVUPDJ-UHFFFAOYSA-N
XLogP3.20
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 137456422) is 1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2[nH]nc(C(O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1.
What is the InChIKey of 1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is GQRVHXWECVUPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O2/c1-13(29)28-11-8-18-16(12-28)19(26-25-18)20(30)27-9-6-14(7-10-27)15-4-2-3-5-17(15)21(22,23)24/h2-5,14,20,30H,6-12H2,1H3,(H,25,26).
What are the key properties of 1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 422.45 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 137456422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).