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

C18H20F3NO3 — CID 17060634

IUPAC2-methylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2ccccc2C(F)(F)F)CC(=O)N1
InChIInChI=1S/C18H20F3NO3/c1-10(2)9-25-17(24)16-11(3)22-15(23)8-13(16)12-6-4-5-7-14(12)18(19,20)21/h4-7,10,13H,8-9H2,1-3H3,(H,22,23)
InChIKeyAWTSIIDXKMTMHK-UHFFFAOYSA-N
MW355.36 g/mol
LogP3.78
Rot. Bonds4

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

2-methylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 17060634) has the molecular formula C18H20F3NO3 and a molecular weight of 355.36 g/mol. Its IUPAC name is 2-methylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID17060634
Molecular FormulaC18H20F3NO3
Molecular Weight355.36 g/mol
Exact Mass355.14
IUPAC Name2-methylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2ccccc2C(F)(F)F)CC(=O)N1
InChIInChI=1S/C18H20F3NO3/c1-10(2)9-25-17(24)16-11(3)22-15(23)8-13(16)12-6-4-5-7-14(12)18(19,20)21/h4-7,10,13H,8-9H2,1-3H3,(H,22,23)
InChIKeyAWTSIIDXKMTMHK-UHFFFAOYSA-N
XLogP3.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of 2-methylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate (CID 17060634) is 2-methylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for 2-methylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate is CC1=C(C(=O)OCC(C)C)C(c2ccccc2C(F)(F)F)CC(=O)N1.
What is the InChIKey of 2-methylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is AWTSIIDXKMTMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO3/c1-10(2)9-25-17(24)16-11(3)22-15(23)8-13(16)12-6-4-5-7-14(12)18(19,20)21/h4-7,10,13H,8-9H2,1-3H3,(H,22,23).
What are the key properties of 2-methylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate?
2-methylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 355.36 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 17060634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).