(3S)-3-piperazin-1-yl-3-(2,3,5-trichloro-4-pyridinyl)propanenitrile;dihydrochloride

C12H15Cl5N4 — CID 171306055

IUPAC(3S)-3-piperazin-1-yl-3-(2,3,5-trichloro-4-pyridinyl)propanenitrile;dihydrochloride
SMILESCl.Cl.N#CC[C@@H](c1c(Cl)cnc(Cl)c1Cl)N1CCNCC1
InChIInChI=1S/C12H13Cl3N4.2ClH/c13-8-7-18-12(15)11(14)10(8)9(1-2-16)19-5-3-17-4-6-19;;/h7,9,17H,1,3-6H2;2*1H/t9-;;/m0../s1
InChIKeyABQWEVWRUBLDIF-WWPIYYJJSA-N
MW392.55 g/mol
LogP3.75
Rot. Bonds3

About (3S)-3-piperazin-1-yl-3-(2,3,5-trichloro-4-pyridinyl)propanenitrile;dihydrochloride

(3S)-3-piperazin-1-yl-3-(2,3,5-trichloro-4-pyridinyl)propanenitrile;dihydrochloride (PubChem CID 171306055) has the molecular formula C12H15Cl5N4 and a molecular weight of 392.55 g/mol. Its IUPAC name is (3S)-3-piperazin-1-yl-3-(2,3,5-trichloro-4-pyridinyl)propanenitrile;dihydrochloride.

Molecular Properties

Compound Name(3S)-3-piperazin-1-yl-3-(2,3,5-trichloro-4-pyridinyl)propanenitrile;dihydrochloride
PubChem CID171306055
Molecular FormulaC12H15Cl5N4
Molecular Weight392.55 g/mol
Exact Mass389.97
IUPAC Name(3S)-3-piperazin-1-yl-3-(2,3,5-trichloro-4-pyridinyl)propanenitrile;dihydrochloride
SMILESCl.Cl.N#CC[C@@H](c1c(Cl)cnc(Cl)c1Cl)N1CCNCC1
InChIInChI=1S/C12H13Cl3N4.2ClH/c13-8-7-18-12(15)11(14)10(8)9(1-2-16)19-5-3-17-4-6-19;;/h7,9,17H,1,3-6H2;2*1H/t9-;;/m0../s1
InChIKeyABQWEVWRUBLDIF-WWPIYYJJSA-N
XLogP3.75
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
(3R)-3-piperazin-1-yl-3-(2,3,6-trichlorophenyl)propanenitrile
CID 171307072
1-[(1R)-4,4,4-trifluoro-1-(2,3,5-trichloro-4-pyridinyl)butyl]piperazine;dihydrochloride
CID 171303657
(3S)-3-(2,6-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171305748
(3R)-3-(2,4-dichloro-6-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171307173
(3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306955
1-[(S)-cyclopropyl-(2,3,5-trichloro-4-pyridinyl)methyl]piperazine;dihydrochloride
CID 171277559
(3R)-3-(6-chloro-2-fluoro-3-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306948
(3R)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306644
(3R)-3-(4-chloro-2,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171307018
1-[(R)-cyclopropyl-(2,3,5-trichloro-4-pyridinyl)methyl]piperazine
CID 171290183
1-[(1S)-2,2-dimethyl-1-(2,3,5-trichloro-4-pyridinyl)propyl]piperazine
CID 171277578

Frequently Asked Questions

What is the IUPAC name of (3S)-3-piperazin-1-yl-3-(2,3,5-trichloro-4-pyridinyl)propanenitrile;dihydrochloride?
The IUPAC name of (3S)-3-piperazin-1-yl-3-(2,3,5-trichloro-4-pyridinyl)propanenitrile;dihydrochloride (CID 171306055) is (3S)-3-piperazin-1-yl-3-(2,3,5-trichloro-4-pyridinyl)propanenitrile;dihydrochloride.
What is the SMILES notation for (3S)-3-piperazin-1-yl-3-(2,3,5-trichloro-4-pyridinyl)propanenitrile;dihydrochloride?
The canonical SMILES for (3S)-3-piperazin-1-yl-3-(2,3,5-trichloro-4-pyridinyl)propanenitrile;dihydrochloride is Cl.Cl.N#CC[C@@H](c1c(Cl)cnc(Cl)c1Cl)N1CCNCC1.
What is the InChIKey of (3S)-3-piperazin-1-yl-3-(2,3,5-trichloro-4-pyridinyl)propanenitrile;dihydrochloride?
The InChIKey is ABQWEVWRUBLDIF-WWPIYYJJSA-N. The full InChI is InChI=1S/C12H13Cl3N4.2ClH/c13-8-7-18-12(15)11(14)10(8)9(1-2-16)19-5-3-17-4-6-19;;/h7,9,17H,1,3-6H2;2*1H/t9-;;/m0../s1.
What are the key properties of (3S)-3-piperazin-1-yl-3-(2,3,5-trichloro-4-pyridinyl)propanenitrile;dihydrochloride?
(3S)-3-piperazin-1-yl-3-(2,3,5-trichloro-4-pyridinyl)propanenitrile;dihydrochloride has a molecular weight of 392.55 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-piperazin-1-yl-3-(2,3,5-trichloro-4-pyridinyl)propanenitrile;dihydrochloride is sourced from PubChem (CID 171306055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).