4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1-(6-fluorohexan-2-yl)-2,3-dihydropyridin-6-one

C19H21Cl2FN4O — CID 123691281

IUPAC4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1-(6-fluorohexan-2-yl)-2,3-dihydropyridin-6-one
SMILESCC(CCCCF)N1CCC(c2cc(Cl)ccc2-n2cc(Cl)nn2)=CC1=O
InChIInChI=1S/C19H21Cl2FN4O/c1-13(4-2-3-8-22)25-9-7-14(10-19(25)27)16-11-15(20)5-6-17(16)26-12-18(21)23-24-26/h5-6,10-13H,2-4,7-9H2,1H3
InChIKeyDCWJRMGBVQHZPS-UHFFFAOYSA-N
MW411.31 g/mol
LogP4.72
Rot. Bonds7

About 4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1-(6-fluorohexan-2-yl)-2,3-dihydropyridin-6-one

4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1-(6-fluorohexan-2-yl)-2,3-dihydropyridin-6-one (PubChem CID 123691281) has the molecular formula C19H21Cl2FN4O and a molecular weight of 411.31 g/mol. Its IUPAC name is 4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1-(6-fluorohexan-2-yl)-2,3-dihydropyridin-6-one.

Molecular Properties

Compound Name4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1-(6-fluorohexan-2-yl)-2,3-dihydropyridin-6-one
PubChem CID123691281
Molecular FormulaC19H21Cl2FN4O
Molecular Weight411.31 g/mol
Exact Mass410.11
IUPAC Name4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1-(6-fluorohexan-2-yl)-2,3-dihydropyridin-6-one
SMILESCC(CCCCF)N1CCC(c2cc(Cl)ccc2-n2cc(Cl)nn2)=CC1=O
InChIInChI=1S/C19H21Cl2FN4O/c1-13(4-2-3-8-22)25-9-7-14(10-19(25)27)16-11-15(20)5-6-17(16)26-12-18(21)23-24-26/h5-6,10-13H,2-4,7-9H2,1H3
InChIKeyDCWJRMGBVQHZPS-UHFFFAOYSA-N
XLogP4.72
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.31
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1-(6-fluorohexan-2-yl)-2,3-dihydropyridin-6-one?
The IUPAC name of 4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1-(6-fluorohexan-2-yl)-2,3-dihydropyridin-6-one (CID 123691281) is 4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1-(6-fluorohexan-2-yl)-2,3-dihydropyridin-6-one.
What is the SMILES notation for 4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1-(6-fluorohexan-2-yl)-2,3-dihydropyridin-6-one?
The canonical SMILES for 4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1-(6-fluorohexan-2-yl)-2,3-dihydropyridin-6-one is CC(CCCCF)N1CCC(c2cc(Cl)ccc2-n2cc(Cl)nn2)=CC1=O.
What is the InChIKey of 4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1-(6-fluorohexan-2-yl)-2,3-dihydropyridin-6-one?
The InChIKey is DCWJRMGBVQHZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2FN4O/c1-13(4-2-3-8-22)25-9-7-14(10-19(25)27)16-11-15(20)5-6-17(16)26-12-18(21)23-24-26/h5-6,10-13H,2-4,7-9H2,1H3.
What are the key properties of 4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1-(6-fluorohexan-2-yl)-2,3-dihydropyridin-6-one?
4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1-(6-fluorohexan-2-yl)-2,3-dihydropyridin-6-one has a molecular weight of 411.31 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1-(6-fluorohexan-2-yl)-2,3-dihydropyridin-6-one is sourced from PubChem (CID 123691281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).