2-[[4-fluoro-1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one

C25H29F2NO3 — CID 164610635

IUPAC2-[[4-fluoro-1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(CC1(F)CCN(CCc3cccc(F)c3)CC1)C2
InChIInChI=1S/C25H29F2NO3/c1-30-22-14-18-13-19(24(29)21(18)15-23(22)31-2)16-25(27)7-10-28(11-8-25)9-6-17-4-3-5-20(26)12-17/h3-5,12,14-15,19H,6-11,13,16H2,1-2H3
InChIKeyOMHYJEKSCFNACA-UHFFFAOYSA-N
MW429.51 g/mol
LogP4.63
Rot. Bonds7

About 2-[[4-fluoro-1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one

2-[[4-fluoro-1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one (PubChem CID 164610635) has the molecular formula C25H29F2NO3 and a molecular weight of 429.51 g/mol. Its IUPAC name is 2-[[4-fluoro-1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-[[4-fluoro-1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
PubChem CID164610635
Molecular FormulaC25H29F2NO3
Molecular Weight429.51 g/mol
Exact Mass429.21
IUPAC Name2-[[4-fluoro-1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(CC1(F)CCN(CCc3cccc(F)c3)CC1)C2
InChIInChI=1S/C25H29F2NO3/c1-30-22-14-18-13-19(24(29)21(18)15-23(22)31-2)16-25(27)7-10-28(11-8-25)9-6-17-4-3-5-20(26)12-17/h3-5,12,14-15,19H,6-11,13,16H2,1-2H3
InChIKeyOMHYJEKSCFNACA-UHFFFAOYSA-N
XLogP4.63
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-fluoro-1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The IUPAC name of 2-[[4-fluoro-1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one (CID 164610635) is 2-[[4-fluoro-1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-[[4-fluoro-1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The canonical SMILES for 2-[[4-fluoro-1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one is COc1cc2c(cc1OC)C(=O)C(CC1(F)CCN(CCc3cccc(F)c3)CC1)C2.
What is the InChIKey of 2-[[4-fluoro-1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The InChIKey is OMHYJEKSCFNACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2NO3/c1-30-22-14-18-13-19(24(29)21(18)15-23(22)31-2)16-25(27)7-10-28(11-8-25)9-6-17-4-3-5-20(26)12-17/h3-5,12,14-15,19H,6-11,13,16H2,1-2H3.
What are the key properties of 2-[[4-fluoro-1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
2-[[4-fluoro-1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one has a molecular weight of 429.51 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-fluoro-1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 164610635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).