1-[(1S)-2,2-dimethyl-1-(2,3,5-trichloro-4-pyridinyl)propyl]piperazine

C14H20Cl3N3 — CID 171277578

IUPAC1-[(1S)-2,2-dimethyl-1-(2,3,5-trichloro-4-pyridinyl)propyl]piperazine
SMILESCC(C)(C)[C@@H](c1c(Cl)cnc(Cl)c1Cl)N1CCNCC1
InChIInChI=1S/C14H20Cl3N3/c1-14(2,3)12(20-6-4-18-5-7-20)10-9(15)8-19-13(17)11(10)16/h8,12,18H,4-7H2,1-3H3/t12-/m1/s1
InChIKeyOEWNWPOIBBEJGS-GFCCVEGCSA-N
MW336.69 g/mol
LogP4.03
Rot. Bonds2

About 1-[(1S)-2,2-dimethyl-1-(2,3,5-trichloro-4-pyridinyl)propyl]piperazine

1-[(1S)-2,2-dimethyl-1-(2,3,5-trichloro-4-pyridinyl)propyl]piperazine (PubChem CID 171277578) has the molecular formula C14H20Cl3N3 and a molecular weight of 336.69 g/mol. Its IUPAC name is 1-[(1S)-2,2-dimethyl-1-(2,3,5-trichloro-4-pyridinyl)propyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-2,2-dimethyl-1-(2,3,5-trichloro-4-pyridinyl)propyl]piperazine
PubChem CID171277578
Molecular FormulaC14H20Cl3N3
Molecular Weight336.69 g/mol
Exact Mass335.07
IUPAC Name1-[(1S)-2,2-dimethyl-1-(2,3,5-trichloro-4-pyridinyl)propyl]piperazine
SMILESCC(C)(C)[C@@H](c1c(Cl)cnc(Cl)c1Cl)N1CCNCC1
InChIInChI=1S/C14H20Cl3N3/c1-14(2,3)12(20-6-4-18-5-7-20)10-9(15)8-19-13(17)11(10)16/h8,12,18H,4-7H2,1-3H3/t12-/m1/s1
InChIKeyOEWNWPOIBBEJGS-GFCCVEGCSA-N
XLogP4.03
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.69
LogP ≤ 54.03
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-[(1R)-2,2-dimethyl-1-(2,3,6-trichlorophenyl)propyl]piperazine;dihydrochloride
CID 171294626
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-[(R)-cyclopropyl-(2,3,5-trichloro-4-pyridinyl)methyl]piperazine
CID 171290183
1-[(S)-cyclopropyl-(2,3,5-trichloro-4-pyridinyl)methyl]piperazine;dihydrochloride
CID 171277559
1-[(1R)-4,4,4-trifluoro-1-(2,3,5-trichloro-4-pyridinyl)butyl]piperazine;dihydrochloride
CID 171303657
1-[(R)-cyclopentyl-(2,3,5-trichloro-4-pyridinyl)methyl]piperazine
CID 171290187
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)-2,2-dimethylpropyl]piperazine
CID 171171613
(3S)-3-piperazin-1-yl-3-(2,3,5-trichloro-4-pyridinyl)propanenitrile;dihydrochloride
CID 171306055
1-[(1S)-1-(2-chloro-6-fluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171274073
1-[(1R)-2,2-dimethyl-1-(2,3,5-trichlorophenyl)propyl]piperazine;dihydrochloride
CID 171295326
1-[(1S)-1-(2,3-dichlorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171277310

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2,2-dimethyl-1-(2,3,5-trichloro-4-pyridinyl)propyl]piperazine?
The IUPAC name of 1-[(1S)-2,2-dimethyl-1-(2,3,5-trichloro-4-pyridinyl)propyl]piperazine (CID 171277578) is 1-[(1S)-2,2-dimethyl-1-(2,3,5-trichloro-4-pyridinyl)propyl]piperazine.
What is the SMILES notation for 1-[(1S)-2,2-dimethyl-1-(2,3,5-trichloro-4-pyridinyl)propyl]piperazine?
The canonical SMILES for 1-[(1S)-2,2-dimethyl-1-(2,3,5-trichloro-4-pyridinyl)propyl]piperazine is CC(C)(C)[C@@H](c1c(Cl)cnc(Cl)c1Cl)N1CCNCC1.
What is the InChIKey of 1-[(1S)-2,2-dimethyl-1-(2,3,5-trichloro-4-pyridinyl)propyl]piperazine?
The InChIKey is OEWNWPOIBBEJGS-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20Cl3N3/c1-14(2,3)12(20-6-4-18-5-7-20)10-9(15)8-19-13(17)11(10)16/h8,12,18H,4-7H2,1-3H3/t12-/m1/s1.
What are the key properties of 1-[(1S)-2,2-dimethyl-1-(2,3,5-trichloro-4-pyridinyl)propyl]piperazine?
1-[(1S)-2,2-dimethyl-1-(2,3,5-trichloro-4-pyridinyl)propyl]piperazine has a molecular weight of 336.69 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2,2-dimethyl-1-(2,3,5-trichloro-4-pyridinyl)propyl]piperazine is sourced from PubChem (CID 171277578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).