1-[3-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]indol-1-yl]ethanone;dihydrochloride

C18H24Cl2F3N3O — CID 171304075

IUPAC1-[3-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]indol-1-yl]ethanone;dihydrochloride
SMILESCC(=O)n1cc([C@@H](CCC(F)(F)F)N2CCNCC2)c2ccccc21.Cl.Cl
InChIInChI=1S/C18H22F3N3O.2ClH/c1-13(25)24-12-15(14-4-2-3-5-17(14)24)16(6-7-18(19,20)21)23-10-8-22-9-11-23;;/h2-5,12,16,22H,6-11H2,1H3;2*1H/t16-;;/m1../s1
InChIKeyZVBCXHFTZUSMDJ-GGMCWBHBSA-N
MW426.31 g/mol
LogP4.43
Rot. Bonds4

About 1-[3-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]indol-1-yl]ethanone;dihydrochloride

1-[3-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]indol-1-yl]ethanone;dihydrochloride (PubChem CID 171304075) has the molecular formula C18H24Cl2F3N3O and a molecular weight of 426.31 g/mol. Its IUPAC name is 1-[3-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]indol-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[3-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]indol-1-yl]ethanone;dihydrochloride
PubChem CID171304075
Molecular FormulaC18H24Cl2F3N3O
Molecular Weight426.31 g/mol
Exact Mass425.12
IUPAC Name1-[3-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]indol-1-yl]ethanone;dihydrochloride
SMILESCC(=O)n1cc([C@@H](CCC(F)(F)F)N2CCNCC2)c2ccccc21.Cl.Cl
InChIInChI=1S/C18H22F3N3O.2ClH/c1-13(25)24-12-15(14-4-2-3-5-17(14)24)16(6-7-18(19,20)21)23-10-8-22-9-11-23;;/h2-5,12,16,22H,6-11H2,1H3;2*1H/t16-;;/m1../s1
InChIKeyZVBCXHFTZUSMDJ-GGMCWBHBSA-N
XLogP4.43
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]indol-1-yl]ethanone;dihydrochloride with MolForge

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Related Compounds

1-[3-[(1S)-2-fluoro-1-piperazin-1-ylethyl]indol-1-yl]ethanone;dihydrochloride
CID 171295445
1-[3-[(1R)-2-fluoro-1-piperazin-1-ylethyl]indol-1-yl]ethanone;dihydrochloride
CID 171282825
1-[3-[(1S)-4-methyl-1-piperazin-1-ylpentyl]indol-1-yl]ethanone;dihydrochloride
CID 171310478
1-[3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]indol-1-yl]ethanone;dihydrochloride
CID 171282823
2-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171168760
1-[(1S)-4,4,4-trifluoro-1-(2-methoxyphenyl)butyl]piperazine;dihydrochloride
CID 171302441
1-[(1S)-1-(2-bromophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171162714
1-[(1S)-1-(2-tert-butylsulfanylphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303139
1-[(1S)-1-anthracen-9-yl-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302275
1-[(1S)-1-(2,3-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171164319
1-[(1S)-1-[2-(difluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171166984
1-[(1R)-1-(2,5-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171173102

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]indol-1-yl]ethanone;dihydrochloride?
The IUPAC name of 1-[3-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]indol-1-yl]ethanone;dihydrochloride (CID 171304075) is 1-[3-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]indol-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 1-[3-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]indol-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 1-[3-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]indol-1-yl]ethanone;dihydrochloride is CC(=O)n1cc([C@@H](CCC(F)(F)F)N2CCNCC2)c2ccccc21.Cl.Cl.
What is the InChIKey of 1-[3-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]indol-1-yl]ethanone;dihydrochloride?
The InChIKey is ZVBCXHFTZUSMDJ-GGMCWBHBSA-N. The full InChI is InChI=1S/C18H22F3N3O.2ClH/c1-13(25)24-12-15(14-4-2-3-5-17(14)24)16(6-7-18(19,20)21)23-10-8-22-9-11-23;;/h2-5,12,16,22H,6-11H2,1H3;2*1H/t16-;;/m1../s1.
What are the key properties of 1-[3-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]indol-1-yl]ethanone;dihydrochloride?
1-[3-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]indol-1-yl]ethanone;dihydrochloride has a molecular weight of 426.31 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]indol-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 171304075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).