1-[(S)-cyclopropyl-(2,3,5-trichloro-4-pyridinyl)methyl]piperazine;dihydrochloride

C13H18Cl5N3 — CID 171277559

IUPAC1-[(S)-cyclopropyl-(2,3,5-trichloro-4-pyridinyl)methyl]piperazine;dihydrochloride
SMILESCl.Cl.Clc1cnc(Cl)c(Cl)c1[C@H](C1CC1)N1CCNCC1
InChIInChI=1S/C13H16Cl3N3.2ClH/c14-9-7-18-13(16)11(15)10(9)12(8-1-2-8)19-5-3-17-4-6-19;;/h7-8,12,17H,1-6H2;2*1H/t12-;;/m0../s1
InChIKeyGKXGGHYTFBHMBX-LTCKWSDVSA-N
MW393.57 g/mol
LogP4.24
Rot. Bonds3

About 1-[(S)-cyclopropyl-(2,3,5-trichloro-4-pyridinyl)methyl]piperazine;dihydrochloride

1-[(S)-cyclopropyl-(2,3,5-trichloro-4-pyridinyl)methyl]piperazine;dihydrochloride (PubChem CID 171277559) has the molecular formula C13H18Cl5N3 and a molecular weight of 393.57 g/mol. Its IUPAC name is 1-[(S)-cyclopropyl-(2,3,5-trichloro-4-pyridinyl)methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-cyclopropyl-(2,3,5-trichloro-4-pyridinyl)methyl]piperazine;dihydrochloride
PubChem CID171277559
Molecular FormulaC13H18Cl5N3
Molecular Weight393.57 g/mol
Exact Mass390.99
IUPAC Name1-[(S)-cyclopropyl-(2,3,5-trichloro-4-pyridinyl)methyl]piperazine;dihydrochloride
SMILESCl.Cl.Clc1cnc(Cl)c(Cl)c1[C@H](C1CC1)N1CCNCC1
InChIInChI=1S/C13H16Cl3N3.2ClH/c14-9-7-18-13(16)11(15)10(9)12(8-1-2-8)19-5-3-17-4-6-19;;/h7-8,12,17H,1-6H2;2*1H/t12-;;/m0../s1
InChIKeyGKXGGHYTFBHMBX-LTCKWSDVSA-N
XLogP4.24
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.57
LogP ≤ 54.24
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-[(R)-cyclopropyl-(2,3,5-trichloro-4-pyridinyl)methyl]piperazine
CID 171290183
1-[(R)-cyclopentyl-(2,3,5-trichloro-4-pyridinyl)methyl]piperazine
CID 171290187
1-[(S)-cyclohexyl-(3,5-dichloro-4-pyridinyl)methyl]piperazine
CID 171277386
1-[(1S)-2-fluoro-1-(2,3,5-trichloro-4-pyridinyl)ethyl]piperazine
CID 171290179
1-[(1R)-1-(2,3,5-trichloro-4-pyridinyl)prop-2-enyl]piperazine
CID 171290173
1-[(1S)-2,2-dimethyl-1-(2,3,5-trichloro-4-pyridinyl)propyl]piperazine
CID 171277578
(3S)-3-piperazin-1-yl-3-(2,3,5-trichloro-4-pyridinyl)propanenitrile;dihydrochloride
CID 171306055
1-[(1R)-4,4,4-trifluoro-1-(2,3,5-trichloro-4-pyridinyl)butyl]piperazine;dihydrochloride
CID 171303657
1-[(S)-(6-chloro-3-pyridinyl)-cyclopropylmethyl]piperazine;dihydrochloride
CID 171276521
3,5-dichloro-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]phenol
CID 171296427
1-[(R)-cyclopropyl-(2,6-dichloro-3-pyridinyl)methyl]piperazine;dihydrochloride
CID 171289222
1-[(S)-cyclopentyl-(2,3-dichloro-6-fluorophenyl)methyl]piperazine;hydrochloride
CID 171167632

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-cyclopropyl-(2,3,5-trichloro-4-pyridinyl)methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-cyclopropyl-(2,3,5-trichloro-4-pyridinyl)methyl]piperazine;dihydrochloride (CID 171277559) is 1-[(S)-cyclopropyl-(2,3,5-trichloro-4-pyridinyl)methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-cyclopropyl-(2,3,5-trichloro-4-pyridinyl)methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-cyclopropyl-(2,3,5-trichloro-4-pyridinyl)methyl]piperazine;dihydrochloride is Cl.Cl.Clc1cnc(Cl)c(Cl)c1[C@H](C1CC1)N1CCNCC1.
What is the InChIKey of 1-[(S)-cyclopropyl-(2,3,5-trichloro-4-pyridinyl)methyl]piperazine;dihydrochloride?
The InChIKey is GKXGGHYTFBHMBX-LTCKWSDVSA-N. The full InChI is InChI=1S/C13H16Cl3N3.2ClH/c14-9-7-18-13(16)11(15)10(9)12(8-1-2-8)19-5-3-17-4-6-19;;/h7-8,12,17H,1-6H2;2*1H/t12-;;/m0../s1.
What are the key properties of 1-[(S)-cyclopropyl-(2,3,5-trichloro-4-pyridinyl)methyl]piperazine;dihydrochloride?
1-[(S)-cyclopropyl-(2,3,5-trichloro-4-pyridinyl)methyl]piperazine;dihydrochloride has a molecular weight of 393.57 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-cyclopropyl-(2,3,5-trichloro-4-pyridinyl)methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171277559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).