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

IUPAC1-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one;dihydrochloride
SMILESCl.Cl.O=C1CCCN1CCN1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIInChI=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
InChIKeyGNOOZAOQDZWHHZ-UHFFFAOYSA-N
MW498.45 g/mol
LogP4.63
Rot. Bonds5

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 Name1-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one;dihydrochloride
PubChem CID14208362
Molecular FormulaC25H31Cl2F2N3O
Molecular Weight498.45 g/mol
Exact Mass497.18
IUPAC Name1-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one;dihydrochloride
SMILESCl.Cl.O=C1CCCN1CCN1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIInChI=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
InChIKeyGNOOZAOQDZWHHZ-UHFFFAOYSA-N
XLogP4.63
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.45
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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).