2-chloro-1-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

C16H16ClFN4O — CID 122588725

IUPAC2-chloro-1-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCn1cnc(-c2ccc(C3=CCN(C(=O)CCl)CC3)cc2F)n1
InChIInChI=1S/C16H16ClFN4O/c1-21-10-19-16(20-21)13-3-2-12(8-14(13)18)11-4-6-22(7-5-11)15(23)9-17/h2-4,8,10H,5-7,9H2,1H3
InChIKeyVVKZABQINCMPBA-UHFFFAOYSA-N
MW334.78 g/mol
LogP2.48
Rot. Bonds3

About 2-chloro-1-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

2-chloro-1-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 122588725) has the molecular formula C16H16ClFN4O and a molecular weight of 334.78 g/mol. Its IUPAC name is 2-chloro-1-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID122588725
Molecular FormulaC16H16ClFN4O
Molecular Weight334.78 g/mol
Exact Mass334.10
IUPAC Name2-chloro-1-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCn1cnc(-c2ccc(C3=CCN(C(=O)CCl)CC3)cc2F)n1
InChIInChI=1S/C16H16ClFN4O/c1-21-10-19-16(20-21)13-3-2-12(8-14(13)18)11-4-6-22(7-5-11)15(23)9-17/h2-4,8,10H,5-7,9H2,1H3
InChIKeyVVKZABQINCMPBA-UHFFFAOYSA-N
XLogP2.48
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 122588725) is 2-chloro-1-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is Cn1cnc(-c2ccc(C3=CCN(C(=O)CCl)CC3)cc2F)n1.
What is the InChIKey of 2-chloro-1-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is VVKZABQINCMPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN4O/c1-21-10-19-16(20-21)13-3-2-12(8-14(13)18)11-4-6-22(7-5-11)15(23)9-17/h2-4,8,10H,5-7,9H2,1H3.
What are the key properties of 2-chloro-1-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
2-chloro-1-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 334.78 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 122588725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).