3-phenylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate

C23H22F3NO3 — CID 2883862

IUPAC3-phenylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCC1=C(C(=O)OCCCc2ccccc2)C(c2ccccc2C(F)(F)F)CC(=O)N1
InChIInChI=1S/C23H22F3NO3/c1-15-21(22(29)30-13-7-10-16-8-3-2-4-9-16)18(14-20(28)27-15)17-11-5-6-12-19(17)23(24,25)26/h2-6,8-9,11-12,18H,7,10,13-14H2,1H3,(H,27,28)
InChIKeyXKIXMAIPMRTGLQ-UHFFFAOYSA-N
MW417.43 g/mol
LogP4.76
Rot. Bonds6

About 3-phenylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate

3-phenylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 2883862) has the molecular formula C23H22F3NO3 and a molecular weight of 417.43 g/mol. Its IUPAC name is 3-phenylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Name3-phenylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID2883862
Molecular FormulaC23H22F3NO3
Molecular Weight417.43 g/mol
Exact Mass417.16
IUPAC Name3-phenylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCC1=C(C(=O)OCCCc2ccccc2)C(c2ccccc2C(F)(F)F)CC(=O)N1
InChIInChI=1S/C23H22F3NO3/c1-15-21(22(29)30-13-7-10-16-8-3-2-4-9-16)18(14-20(28)27-15)17-11-5-6-12-19(17)23(24,25)26/h2-6,8-9,11-12,18H,7,10,13-14H2,1H3,(H,27,28)
InChIKeyXKIXMAIPMRTGLQ-UHFFFAOYSA-N
XLogP4.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-phenylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate 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 3-phenylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of 3-phenylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate (CID 2883862) is 3-phenylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for 3-phenylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for 3-phenylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate is CC1=C(C(=O)OCCCc2ccccc2)C(c2ccccc2C(F)(F)F)CC(=O)N1.
What is the InChIKey of 3-phenylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is XKIXMAIPMRTGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO3/c1-15-21(22(29)30-13-7-10-16-8-3-2-4-9-16)18(14-20(28)27-15)17-11-5-6-12-19(17)23(24,25)26/h2-6,8-9,11-12,18H,7,10,13-14H2,1H3,(H,27,28).
What are the key properties of 3-phenylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate?
3-phenylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 417.43 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 2883862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).