1-[4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethylbutan-1-one

C19H23FN4O — CID 44588429

IUPAC1-[4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CC=C(c2cn(-c3ccccc3F)nn2)CC1
InChIInChI=1S/C19H23FN4O/c1-19(2,3)12-18(25)23-10-8-14(9-11-23)16-13-24(22-21-16)17-7-5-4-6-15(17)20/h4-8,13H,9-12H2,1-3H3
InChIKeyWZEYRRLDGJKLKG-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.46
Rot. Bonds3

About 1-[4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethylbutan-1-one

1-[4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 44588429) has the molecular formula C19H23FN4O and a molecular weight of 342.42 g/mol. Its IUPAC name is 1-[4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID44588429
Molecular FormulaC19H23FN4O
Molecular Weight342.42 g/mol
Exact Mass342.19
IUPAC Name1-[4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CC=C(c2cn(-c3ccccc3F)nn2)CC1
InChIInChI=1S/C19H23FN4O/c1-19(2,3)12-18(25)23-10-8-14(9-11-23)16-13-24(22-21-16)17-7-5-4-6-15(17)20/h4-8,13H,9-12H2,1-3H3
InChIKeyWZEYRRLDGJKLKG-UHFFFAOYSA-N
XLogP3.46
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethylbutan-1-one (CID 44588429) is 1-[4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CC=C(c2cn(-c3ccccc3F)nn2)CC1.
What is the InChIKey of 1-[4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is WZEYRRLDGJKLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O/c1-19(2,3)12-18(25)23-10-8-14(9-11-23)16-13-24(22-21-16)17-7-5-4-6-15(17)20/h4-8,13H,9-12H2,1-3H3.
What are the key properties of 1-[4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethylbutan-1-one?
1-[4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 342.42 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 44588429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).