1-[(1R)-4,4,4-trifluoro-1-(2,3,5-trichloro-4-pyridinyl)butyl]piperazine;dihydrochloride

C13H17Cl5F3N3 — CID 171303657

IUPAC1-[(1R)-4,4,4-trifluoro-1-(2,3,5-trichloro-4-pyridinyl)butyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)CC[C@H](c1c(Cl)cnc(Cl)c1Cl)N1CCNCC1
InChIInChI=1S/C13H15Cl3F3N3.2ClH/c14-8-7-21-12(16)11(15)10(8)9(1-2-13(17,18)19)22-5-3-20-4-6-22;;/h7,9,20H,1-6H2;2*1H/t9-;;/m1../s1
InChIKeyGABSZGATDCZTPA-KLQYNRQASA-N
MW449.56 g/mol
LogP5.17
Rot. Bonds4

About 1-[(1R)-4,4,4-trifluoro-1-(2,3,5-trichloro-4-pyridinyl)butyl]piperazine;dihydrochloride

1-[(1R)-4,4,4-trifluoro-1-(2,3,5-trichloro-4-pyridinyl)butyl]piperazine;dihydrochloride (PubChem CID 171303657) has the molecular formula C13H17Cl5F3N3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 1-[(1R)-4,4,4-trifluoro-1-(2,3,5-trichloro-4-pyridinyl)butyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-4,4,4-trifluoro-1-(2,3,5-trichloro-4-pyridinyl)butyl]piperazine;dihydrochloride
PubChem CID171303657
Molecular FormulaC13H17Cl5F3N3
Molecular Weight449.56 g/mol
Exact Mass446.98
IUPAC Name1-[(1R)-4,4,4-trifluoro-1-(2,3,5-trichloro-4-pyridinyl)butyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)CC[C@H](c1c(Cl)cnc(Cl)c1Cl)N1CCNCC1
InChIInChI=1S/C13H15Cl3F3N3.2ClH/c14-8-7-21-12(16)11(15)10(8)9(1-2-13(17,18)19)22-5-3-20-4-6-22;;/h7,9,20H,1-6H2;2*1H/t9-;;/m1../s1
InChIKeyGABSZGATDCZTPA-KLQYNRQASA-N
XLogP5.17
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.56
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-2-fluoro-1-(2,3,5-trichloro-4-pyridinyl)ethyl]piperazine
CID 171290179
1-[(1S)-1-(3,5-dichloro-4-pyridinyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302681
1-[(1S)-4,4,4-trifluoro-1-(2,3,6-trichlorophenyl)butyl]piperazine;hydrochloride
CID 171167220
(3S)-3-piperazin-1-yl-3-(2,3,5-trichloro-4-pyridinyl)propanenitrile;dihydrochloride
CID 171306055
1-[(1S)-1-(6-chloro-3-pyridinyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302619
1-[(1S)-2,2-dimethyl-1-(2,3,5-trichloro-4-pyridinyl)propyl]piperazine
CID 171277578
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-[(S)-cyclopropyl-(2,3,5-trichloro-4-pyridinyl)methyl]piperazine;dihydrochloride
CID 171277559
(1R)-4,4,4-trifluoro-1-(2,3,5-trichloro-4-pyridinyl)butan-1-amine;hydrochloride
CID 171204932
1-[(1R)-1-(2,3-dichlorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303637
1-[(1R)-1-(2,3,5-trichloro-4-pyridinyl)prop-2-enyl]piperazine
CID 171290173

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-4,4,4-trifluoro-1-(2,3,5-trichloro-4-pyridinyl)butyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-4,4,4-trifluoro-1-(2,3,5-trichloro-4-pyridinyl)butyl]piperazine;dihydrochloride (CID 171303657) is 1-[(1R)-4,4,4-trifluoro-1-(2,3,5-trichloro-4-pyridinyl)butyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-4,4,4-trifluoro-1-(2,3,5-trichloro-4-pyridinyl)butyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-4,4,4-trifluoro-1-(2,3,5-trichloro-4-pyridinyl)butyl]piperazine;dihydrochloride is Cl.Cl.FC(F)(F)CC[C@H](c1c(Cl)cnc(Cl)c1Cl)N1CCNCC1.
What is the InChIKey of 1-[(1R)-4,4,4-trifluoro-1-(2,3,5-trichloro-4-pyridinyl)butyl]piperazine;dihydrochloride?
The InChIKey is GABSZGATDCZTPA-KLQYNRQASA-N. The full InChI is InChI=1S/C13H15Cl3F3N3.2ClH/c14-8-7-21-12(16)11(15)10(8)9(1-2-13(17,18)19)22-5-3-20-4-6-22;;/h7,9,20H,1-6H2;2*1H/t9-;;/m1../s1.
What are the key properties of 1-[(1R)-4,4,4-trifluoro-1-(2,3,5-trichloro-4-pyridinyl)butyl]piperazine;dihydrochloride?
1-[(1R)-4,4,4-trifluoro-1-(2,3,5-trichloro-4-pyridinyl)butyl]piperazine;dihydrochloride has a molecular weight of 449.56 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-4,4,4-trifluoro-1-(2,3,5-trichloro-4-pyridinyl)butyl]piperazine;dihydrochloride is sourced from PubChem (CID 171303657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).