1-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one;dihydrochloride

C25H31Cl2F2N3O — CID 14208362

About 1-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one;dihydrochloride

1-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one;dihydrochloride (PubChem CID 14208362) has the molecular formula C25H31Cl2F2N3O and a molecular weight of 498.45 g/mol. Its IUPAC name is 1-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one;dihydrochloride.

Molecular Properties

• Compound Name: 1-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one;dihydrochloride
• PubChem CID: 14208362
• Molecular Formula: C25H31Cl2F2N3O
• Molecular Weight: 498.45 g/mol
• Exact Mass: 497.18
• IUPAC Name: 1-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one;dihydrochloride
• SMILES: Cl.Cl.O=C1CCCN1CCN1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1
• InChI: InChI=1S/C25H29F2N3O.2ClH/c26-19-5-3-18(4-6-19)22-17-24(23-16-20(27)7-8-21(22)23)29-13-10-28(11-14-29)12-15-30-9-1-2-25(30)31;;/h3-8,16,22,24H,1-2,9-15,17H2;2*1H
• InChIKey: GNOOZAOQDZWHHZ-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 26.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.45
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one;dihydrochloride?

The IUPAC name of 1-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one;dihydrochloride (CID 14208362) is 1-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one;dihydrochloride.

What is the SMILES notation for 1-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one;dihydrochloride?

The canonical SMILES for 1-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one;dihydrochloride is Cl.Cl.O=C1CCCN1CCN1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1.

What is the InChIKey of 1-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one;dihydrochloride?

The InChIKey is GNOOZAOQDZWHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N3O.2ClH/c26-19-5-3-18(4-6-19)22-17-24(23-16-20(27)7-8-21(22)23)29-13-10-28(11-14-29)12-15-30-9-1-2-25(30)31;;/h3-8,16,22,24H,1-2,9-15,17H2;2*1H.

What are the key properties of 1-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one;dihydrochloride?

1-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one;dihydrochloride has a molecular weight of 498.45 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one;dihydrochloride is sourced from PubChem (CID 14208362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).