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

C29H32F3N5O3 — CID 22293858

IUPAC4-[1-[2-hydroxy-3-[3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1C1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)cc3)c3c2CCNC3)CC1
InChIInChI=1S/C29H32F3N5O3/c30-29(31,32)20-7-5-19(6-8-20)28-23-15-33-12-9-24(23)36(34-28)17-22(38)16-35-13-10-21(11-14-35)37-25-3-1-2-4-26(25)40-18-27(37)39/h1-8,21-22,33,38H,9-18H2
InChIKeyMZGWUWFJBFMLKV-UHFFFAOYSA-N
MW555.60 g/mol
LogP3.47
Rot. Bonds6

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

4-[1-[2-hydroxy-3-[3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one (PubChem CID 22293858) has the molecular formula C29H32F3N5O3 and a molecular weight of 555.60 g/mol. Its IUPAC name is 4-[1-[2-hydroxy-3-[3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[1-[2-hydroxy-3-[3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one
PubChem CID22293858
Molecular FormulaC29H32F3N5O3
Molecular Weight555.60 g/mol
Exact Mass555.25
IUPAC Name4-[1-[2-hydroxy-3-[3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1C1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)cc3)c3c2CCNC3)CC1
InChIInChI=1S/C29H32F3N5O3/c30-29(31,32)20-7-5-19(6-8-20)28-23-15-33-12-9-24(23)36(34-28)17-22(38)16-35-13-10-21(11-14-35)37-25-3-1-2-4-26(25)40-18-27(37)39/h1-8,21-22,33,38H,9-18H2
InChIKeyMZGWUWFJBFMLKV-UHFFFAOYSA-N
XLogP3.47
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.60
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[1-[2-hydroxy-3-[3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-hydroxy-3-[3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[1-[2-hydroxy-3-[3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one (CID 22293858) is 4-[1-[2-hydroxy-3-[3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[1-[2-hydroxy-3-[3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[1-[2-hydroxy-3-[3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one is O=C1COc2ccccc2N1C1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)cc3)c3c2CCNC3)CC1.
What is the InChIKey of 4-[1-[2-hydroxy-3-[3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one?
The InChIKey is MZGWUWFJBFMLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O3/c30-29(31,32)20-7-5-19(6-8-20)28-23-15-33-12-9-24(23)36(34-28)17-22(38)16-35-13-10-21(11-14-35)37-25-3-1-2-4-26(25)40-18-27(37)39/h1-8,21-22,33,38H,9-18H2.
What are the key properties of 4-[1-[2-hydroxy-3-[3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one?
4-[1-[2-hydroxy-3-[3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one has a molecular weight of 555.60 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-hydroxy-3-[3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 22293858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).