1-[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

C19H24F3NO — CID 58525180

IUPAC1-[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESCCC(=O)N1CC=C(c2ccc(C(C)(C)C)cc2C(F)(F)F)CC1
InChIInChI=1S/C19H24F3NO/c1-5-17(24)23-10-8-13(9-11-23)15-7-6-14(18(2,3)4)12-16(15)19(20,21)22/h6-8,12H,5,9-11H2,1-4H3
InChIKeyZMNJZKBZQKPJED-UHFFFAOYSA-N
MW339.40 g/mol
LogP5.03
Rot. Bonds2

About 1-[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

1-[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (PubChem CID 58525180) has the molecular formula C19H24F3NO and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
PubChem CID58525180
Molecular FormulaC19H24F3NO
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC Name1-[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESCCC(=O)N1CC=C(c2ccc(C(C)(C)C)cc2C(F)(F)F)CC1
InChIInChI=1S/C19H24F3NO/c1-5-17(24)23-10-8-13(9-11-23)15-7-6-14(18(2,3)4)12-16(15)19(20,21)22/h6-8,12H,5,9-11H2,1-4H3
InChIKeyZMNJZKBZQKPJED-UHFFFAOYSA-N
XLogP5.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.40
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (CID 58525180) is 1-[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is CCC(=O)N1CC=C(c2ccc(C(C)(C)C)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The InChIKey is ZMNJZKBZQKPJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3NO/c1-5-17(24)23-10-8-13(9-11-23)15-7-6-14(18(2,3)4)12-16(15)19(20,21)22/h6-8,12H,5,9-11H2,1-4H3.
What are the key properties of 1-[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
1-[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one has a molecular weight of 339.40 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is sourced from PubChem (CID 58525180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).