1-[4-(4,5-dichloro-2-methylimidazol-1-yl)butyl]-4-(5-fluoro-2-pyridinyl)piperazine

C17H22Cl2FN5 — CID 142644845

IUPAC1-[4-(4,5-dichloro-2-methylimidazol-1-yl)butyl]-4-(5-fluoro-2-pyridinyl)piperazine
SMILESCc1nc(Cl)c(Cl)n1CCCCN1CCN(c2ccc(F)cn2)CC1
InChIInChI=1S/C17H22Cl2FN5/c1-13-22-16(18)17(19)25(13)7-3-2-6-23-8-10-24(11-9-23)15-5-4-14(20)12-21-15/h4-5,12H,2-3,6-11H2,1H3
InChIKeyXJPIIALHJZLTHH-UHFFFAOYSA-N
MW386.30 g/mol
LogP3.63
Rot. Bonds6

About 1-[4-(4,5-dichloro-2-methylimidazol-1-yl)butyl]-4-(5-fluoro-2-pyridinyl)piperazine

1-[4-(4,5-dichloro-2-methylimidazol-1-yl)butyl]-4-(5-fluoro-2-pyridinyl)piperazine (PubChem CID 142644845) has the molecular formula C17H22Cl2FN5 and a molecular weight of 386.30 g/mol. Its IUPAC name is 1-[4-(4,5-dichloro-2-methylimidazol-1-yl)butyl]-4-(5-fluoro-2-pyridinyl)piperazine.

Molecular Properties

Compound Name1-[4-(4,5-dichloro-2-methylimidazol-1-yl)butyl]-4-(5-fluoro-2-pyridinyl)piperazine
PubChem CID142644845
Molecular FormulaC17H22Cl2FN5
Molecular Weight386.30 g/mol
Exact Mass385.12
IUPAC Name1-[4-(4,5-dichloro-2-methylimidazol-1-yl)butyl]-4-(5-fluoro-2-pyridinyl)piperazine
SMILESCc1nc(Cl)c(Cl)n1CCCCN1CCN(c2ccc(F)cn2)CC1
InChIInChI=1S/C17H22Cl2FN5/c1-13-22-16(18)17(19)25(13)7-3-2-6-23-8-10-24(11-9-23)15-5-4-14(20)12-21-15/h4-5,12H,2-3,6-11H2,1H3
InChIKeyXJPIIALHJZLTHH-UHFFFAOYSA-N
XLogP3.63
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.30
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,5-dichloro-2-methylimidazol-1-yl)butyl]-4-(5-fluoro-2-pyridinyl)piperazine?
The IUPAC name of 1-[4-(4,5-dichloro-2-methylimidazol-1-yl)butyl]-4-(5-fluoro-2-pyridinyl)piperazine (CID 142644845) is 1-[4-(4,5-dichloro-2-methylimidazol-1-yl)butyl]-4-(5-fluoro-2-pyridinyl)piperazine.
What is the SMILES notation for 1-[4-(4,5-dichloro-2-methylimidazol-1-yl)butyl]-4-(5-fluoro-2-pyridinyl)piperazine?
The canonical SMILES for 1-[4-(4,5-dichloro-2-methylimidazol-1-yl)butyl]-4-(5-fluoro-2-pyridinyl)piperazine is Cc1nc(Cl)c(Cl)n1CCCCN1CCN(c2ccc(F)cn2)CC1.
What is the InChIKey of 1-[4-(4,5-dichloro-2-methylimidazol-1-yl)butyl]-4-(5-fluoro-2-pyridinyl)piperazine?
The InChIKey is XJPIIALHJZLTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2FN5/c1-13-22-16(18)17(19)25(13)7-3-2-6-23-8-10-24(11-9-23)15-5-4-14(20)12-21-15/h4-5,12H,2-3,6-11H2,1H3.
What are the key properties of 1-[4-(4,5-dichloro-2-methylimidazol-1-yl)butyl]-4-(5-fluoro-2-pyridinyl)piperazine?
1-[4-(4,5-dichloro-2-methylimidazol-1-yl)butyl]-4-(5-fluoro-2-pyridinyl)piperazine has a molecular weight of 386.30 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,5-dichloro-2-methylimidazol-1-yl)butyl]-4-(5-fluoro-2-pyridinyl)piperazine is sourced from PubChem (CID 142644845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).