4-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-5-methyl-1,4-benzoxazin-3-one

C32H36F3N5O3 — CID 10282089

IUPAC4-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-5-methyl-1,4-benzoxazin-3-one
SMILESCC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CCCN2CCC(N3C(=O)COc4cccc(C)c43)CC2)C1
InChIInChI=1S/C32H36F3N5O3/c1-21-5-3-6-28-31(21)40(29(42)20-43-28)25-11-16-37(17-12-25)14-4-15-39-27-13-18-38(22(2)41)19-26(27)30(36-39)23-7-9-24(10-8-23)32(33,34)35/h3,5-10,25H,4,11-20H2,1-2H3
InChIKeyWBUVIIVPLOVWTM-UHFFFAOYSA-N
MW595.67 g/mol
LogP5.06
Rot. Bonds6

About 4-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-5-methyl-1,4-benzoxazin-3-one

4-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-5-methyl-1,4-benzoxazin-3-one (PubChem CID 10282089) has the molecular formula C32H36F3N5O3 and a molecular weight of 595.67 g/mol. Its IUPAC name is 4-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-5-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-5-methyl-1,4-benzoxazin-3-one
PubChem CID10282089
Molecular FormulaC32H36F3N5O3
Molecular Weight595.67 g/mol
Exact Mass595.28
IUPAC Name4-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-5-methyl-1,4-benzoxazin-3-one
SMILESCC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CCCN2CCC(N3C(=O)COc4cccc(C)c43)CC2)C1
InChIInChI=1S/C32H36F3N5O3/c1-21-5-3-6-28-31(21)40(29(42)20-43-28)25-11-16-37(17-12-25)14-4-15-39-27-13-18-38(22(2)41)19-26(27)30(36-39)23-7-9-24(10-8-23)32(33,34)35/h3,5-10,25H,4,11-20H2,1-2H3
InChIKeyWBUVIIVPLOVWTM-UHFFFAOYSA-N
XLogP5.06
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.67
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-5-methyl-1,4-benzoxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-5-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-5-methyl-1,4-benzoxazin-3-one (CID 10282089) is 4-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-5-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-5-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-5-methyl-1,4-benzoxazin-3-one is CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CCCN2CCC(N3C(=O)COc4cccc(C)c43)CC2)C1.
What is the InChIKey of 4-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-5-methyl-1,4-benzoxazin-3-one?
The InChIKey is WBUVIIVPLOVWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N5O3/c1-21-5-3-6-28-31(21)40(29(42)20-43-28)25-11-16-37(17-12-25)14-4-15-39-27-13-18-38(22(2)41)19-26(27)30(36-39)23-7-9-24(10-8-23)32(33,34)35/h3,5-10,25H,4,11-20H2,1-2H3.
What are the key properties of 4-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-5-methyl-1,4-benzoxazin-3-one?
4-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-5-methyl-1,4-benzoxazin-3-one has a molecular weight of 595.67 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-5-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 10282089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).