2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-7-(trifluoromethyl)-2,3-dihydroinden-1-one

C25H28F3NO3 — CID 102429035

IUPAC2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-7-(trifluoromethyl)-2,3-dihydroinden-1-one
SMILESCOc1cc2c(c(C(F)(F)F)c1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIInChI=1S/C25H28F3NO3/c1-31-20-14-18-13-19(23(30)21(18)22(24(20)32-2)25(26,27)28)12-16-8-10-29(11-9-16)15-17-6-4-3-5-7-17/h3-7,14,16,19H,8-13,15H2,1-2H3
InChIKeyCQCOTLNTIVUIOZ-UHFFFAOYSA-N
MW447.50 g/mol
LogP5.38
Rot. Bonds6

About 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-7-(trifluoromethyl)-2,3-dihydroinden-1-one

2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-7-(trifluoromethyl)-2,3-dihydroinden-1-one (PubChem CID 102429035) has the molecular formula C25H28F3NO3 and a molecular weight of 447.50 g/mol. Its IUPAC name is 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-7-(trifluoromethyl)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-7-(trifluoromethyl)-2,3-dihydroinden-1-one
PubChem CID102429035
Molecular FormulaC25H28F3NO3
Molecular Weight447.50 g/mol
Exact Mass447.20
IUPAC Name2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-7-(trifluoromethyl)-2,3-dihydroinden-1-one
SMILESCOc1cc2c(c(C(F)(F)F)c1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIInChI=1S/C25H28F3NO3/c1-31-20-14-18-13-19(23(30)21(18)22(24(20)32-2)25(26,27)28)12-16-8-10-29(11-9-16)15-17-6-4-3-5-7-17/h3-7,14,16,19H,8-13,15H2,1-2H3
InChIKeyCQCOTLNTIVUIOZ-UHFFFAOYSA-N
XLogP5.38
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.50
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-7-(trifluoromethyl)-2,3-dihydroinden-1-one with MolForge

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Related Compounds

2-[[1-((1,2,3,4,5,6-13C6)cyclohexatrienylmethyl)piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 169439340
(2S)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride
CID 70695523
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;methanol;hydrochloride
CID 89401154
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;bromomethylbenzene
CID 118256682
2-[(1-benzylpiperidin-4-yl)methyl]-5-ethoxy-6-methoxy-2,3-dihydroinden-1-one;hydrochloride
CID 68955175
2-[(1-benzylpiperidin-4-yl)methyl]-6-methoxy-3-oxo-1,2-dihydroindene-5-carbaldehyde
CID 58830623
2-[(1-benzylpiperidin-4-yl)methyl]-4,7-dideuterio-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 46240503
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;2,3-dihydroxybutanedioic acid
CID 56947395
2-[(1-benzylpiperidin-4-yl)methyl]-4,5-dimethoxy-2,3-dihydroinden-1-one;hydrochloride
CID 14553545
[4-[[4-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)methyl]piperidin-1-yl]methyl]phenyl] thiohypofluorite;ethane
CID 143118935
(2R)-2-[(1-benzylpiperidin-4-yl)methyl]-2-deuterio-5,6-dimethoxy-3H-inden-1-one
CID 140604647
5,6-dimethoxy-2-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one
CID 14553670

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-7-(trifluoromethyl)-2,3-dihydroinden-1-one?
The IUPAC name of 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-7-(trifluoromethyl)-2,3-dihydroinden-1-one (CID 102429035) is 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-7-(trifluoromethyl)-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-7-(trifluoromethyl)-2,3-dihydroinden-1-one?
The canonical SMILES for 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-7-(trifluoromethyl)-2,3-dihydroinden-1-one is COc1cc2c(c(C(F)(F)F)c1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.
What is the InChIKey of 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-7-(trifluoromethyl)-2,3-dihydroinden-1-one?
The InChIKey is CQCOTLNTIVUIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3NO3/c1-31-20-14-18-13-19(23(30)21(18)22(24(20)32-2)25(26,27)28)12-16-8-10-29(11-9-16)15-17-6-4-3-5-7-17/h3-7,14,16,19H,8-13,15H2,1-2H3.
What are the key properties of 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-7-(trifluoromethyl)-2,3-dihydroinden-1-one?
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-7-(trifluoromethyl)-2,3-dihydroinden-1-one has a molecular weight of 447.50 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-7-(trifluoromethyl)-2,3-dihydroinden-1-one is sourced from PubChem (CID 102429035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).