1-[(1S,3S)-6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-4-methylpiperazine;dihydrochloride

C20H24Cl3FN2 — CID 24842035

IUPAC1-[(1S,3S)-6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-4-methylpiperazine;dihydrochloride
SMILESCN1CCN([C@H]2C[C@@H](c3ccc(F)cc3)c3ccc(Cl)cc32)CC1.Cl.Cl
InChIInChI=1S/C20H22ClFN2.2ClH/c1-23-8-10-24(11-9-23)20-13-18(14-2-5-16(22)6-3-14)17-7-4-15(21)12-19(17)20;;/h2-7,12,18,20H,8-11,13H2,1H3;2*1H/t18-,20-;;/m0../s1
InChIKeyZYVVPPPGFDSODE-OINVMNEBSA-N
MW417.78 g/mol
LogP5.15
Rot. Bonds2

About 1-[(1S,3S)-6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-4-methylpiperazine;dihydrochloride

1-[(1S,3S)-6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-4-methylpiperazine;dihydrochloride (PubChem CID 24842035) has the molecular formula C20H24Cl3FN2 and a molecular weight of 417.78 g/mol. Its IUPAC name is 1-[(1S,3S)-6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-4-methylpiperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S,3S)-6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-4-methylpiperazine;dihydrochloride
PubChem CID24842035
Molecular FormulaC20H24Cl3FN2
Molecular Weight417.78 g/mol
Exact Mass416.10
IUPAC Name1-[(1S,3S)-6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-4-methylpiperazine;dihydrochloride
SMILESCN1CCN([C@H]2C[C@@H](c3ccc(F)cc3)c3ccc(Cl)cc32)CC1.Cl.Cl
InChIInChI=1S/C20H22ClFN2.2ClH/c1-23-8-10-24(11-9-23)20-13-18(14-2-5-16(22)6-3-14)17-7-4-15(21)12-19(17)20;;/h2-7,12,18,20H,8-11,13H2,1H3;2*1H/t18-,20-;;/m0../s1
InChIKeyZYVVPPPGFDSODE-OINVMNEBSA-N
XLogP5.15
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.78
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S,3R)-6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-4-methylpiperazine
CID 22826279
4-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-diethyl-1-methylpiperazine
CID 10787201
8-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-5-methyl-5,8-diazaspiro[3.5]nonane
CID 11794473
4-[(1R,3S)-5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine
CID 70278930
4-[(1S,3R)-3-(4-fluorophenyl)-6-methyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine
CID 18665064
1-[(6S)-3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazine
CID 1032666
1-(2-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine
CID 21449872
1-[5-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazine
CID 19037256
1-[(1S,3R)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine
CID 68593393
bis((Z)-but-2-enedioic acid);1-[3-[4-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propyl]imidazolidin-2-one
CID 54586951
4-[(1S,3S)-6-chloro-3-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine
CID 18665049
3-[2-[4-[(1S,3R)-3-(4-fluorophenyl)-6-methylsulfanyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one
CID 18609312

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S)-6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-4-methylpiperazine;dihydrochloride?
The IUPAC name of 1-[(1S,3S)-6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-4-methylpiperazine;dihydrochloride (CID 24842035) is 1-[(1S,3S)-6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-4-methylpiperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S,3S)-6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-4-methylpiperazine;dihydrochloride?
The canonical SMILES for 1-[(1S,3S)-6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-4-methylpiperazine;dihydrochloride is CN1CCN([C@H]2C[C@@H](c3ccc(F)cc3)c3ccc(Cl)cc32)CC1.Cl.Cl.
What is the InChIKey of 1-[(1S,3S)-6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-4-methylpiperazine;dihydrochloride?
The InChIKey is ZYVVPPPGFDSODE-OINVMNEBSA-N. The full InChI is InChI=1S/C20H22ClFN2.2ClH/c1-23-8-10-24(11-9-23)20-13-18(14-2-5-16(22)6-3-14)17-7-4-15(21)12-19(17)20;;/h2-7,12,18,20H,8-11,13H2,1H3;2*1H/t18-,20-;;/m0../s1.
What are the key properties of 1-[(1S,3S)-6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-4-methylpiperazine;dihydrochloride?
1-[(1S,3S)-6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-4-methylpiperazine;dihydrochloride has a molecular weight of 417.78 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3S)-6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-4-methylpiperazine;dihydrochloride is sourced from PubChem (CID 24842035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).