1-[(1S)-1-(3,5-dichloro-4-pyridinyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride

C13H18Cl4F3N3 — CID 171302681

IUPAC1-[(1S)-1-(3,5-dichloro-4-pyridinyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)CC[C@@H](c1c(Cl)cncc1Cl)N1CCNCC1
InChIInChI=1S/C13H16Cl2F3N3.2ClH/c14-9-7-20-8-10(15)12(9)11(1-2-13(16,17)18)21-5-3-19-4-6-21;;/h7-8,11,19H,1-6H2;2*1H/t11-;;/m0../s1
InChIKeySNWVKIUWUHMBMT-IDMXKUIJSA-N
MW415.11 g/mol
LogP4.52
Rot. Bonds4

About 1-[(1S)-1-(3,5-dichloro-4-pyridinyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride

1-[(1S)-1-(3,5-dichloro-4-pyridinyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride (PubChem CID 171302681) has the molecular formula C13H18Cl4F3N3 and a molecular weight of 415.11 g/mol. Its IUPAC name is 1-[(1S)-1-(3,5-dichloro-4-pyridinyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(3,5-dichloro-4-pyridinyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
PubChem CID171302681
Molecular FormulaC13H18Cl4F3N3
Molecular Weight415.11 g/mol
Exact Mass413.02
IUPAC Name1-[(1S)-1-(3,5-dichloro-4-pyridinyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)CC[C@@H](c1c(Cl)cncc1Cl)N1CCNCC1
InChIInChI=1S/C13H16Cl2F3N3.2ClH/c14-9-7-20-8-10(15)12(9)11(1-2-13(16,17)18)21-5-3-19-4-6-21;;/h7-8,11,19H,1-6H2;2*1H/t11-;;/m0../s1
InChIKeySNWVKIUWUHMBMT-IDMXKUIJSA-N
XLogP4.52
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.11
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(1S)-1-(3,5-dichloro-4-pyridinyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride with MolForge

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Related Compounds

1-[(1R)-4,4,4-trifluoro-1-(2,3,5-trichloro-4-pyridinyl)butyl]piperazine;dihydrochloride
CID 171303657
1-[(1S)-4,4,4-trifluoro-1-(2,3,6-trichlorophenyl)butyl]piperazine;hydrochloride
CID 171167220
1-[(1S)-1-(6-chloro-3-pyridinyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302619
1-[(1S)-1-(6-chloro-3-pyridinyl)-4,4,4-trifluorobutyl]piperazine
CID 171302618
1-[(1R)-1-(6-chloro-3-pyridinyl)-4,4,4-trifluorobutyl]piperazine
CID 171303582
1-[(1R)-1-(3,5-dichloro-4-pyridinyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171277375
1-[(1R)-1-(2,3-dichlorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303637
1-[(1R)-1-(2-chloro-5-fluorophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171169817
1-[(1S)-1-(3-chloro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171164324
1-[(1S)-1-(3,5-dichloro-4-pyridinyl)-2,2-difluoroethyl]piperazine
CID 171289999
1-[(1R)-1-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303413
1-[(1R)-1-(4-chloro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171172632

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,5-dichloro-4-pyridinyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(3,5-dichloro-4-pyridinyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride (CID 171302681) is 1-[(1S)-1-(3,5-dichloro-4-pyridinyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(3,5-dichloro-4-pyridinyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(3,5-dichloro-4-pyridinyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride is Cl.Cl.FC(F)(F)CC[C@@H](c1c(Cl)cncc1Cl)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(3,5-dichloro-4-pyridinyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
The InChIKey is SNWVKIUWUHMBMT-IDMXKUIJSA-N. The full InChI is InChI=1S/C13H16Cl2F3N3.2ClH/c14-9-7-20-8-10(15)12(9)11(1-2-13(16,17)18)21-5-3-19-4-6-21;;/h7-8,11,19H,1-6H2;2*1H/t11-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(3,5-dichloro-4-pyridinyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
1-[(1S)-1-(3,5-dichloro-4-pyridinyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride has a molecular weight of 415.11 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,5-dichloro-4-pyridinyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride is sourced from PubChem (CID 171302681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).