benzyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate

C28H22F5NO3 — CID 46049355

IUPACbenzyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccccc2C(F)(F)F)CC(=O)N1Cc1ccc(F)cc1F
InChIInChI=1S/C28H22F5NO3/c1-17-26(27(36)37-16-18-7-3-2-4-8-18)22(21-9-5-6-10-23(21)28(31,32)33)14-25(35)34(17)15-19-11-12-20(29)13-24(19)30/h2-13,22H,14-16H2,1H3
InChIKeyRIRCTSLLJUFKPS-UHFFFAOYSA-N
MW515.48 g/mol
LogP6.52
Rot. Bonds6

About benzyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate

benzyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate (PubChem CID 46049355) has the molecular formula C28H22F5NO3 and a molecular weight of 515.48 g/mol. Its IUPAC name is benzyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
PubChem CID46049355
Molecular FormulaC28H22F5NO3
Molecular Weight515.48 g/mol
Exact Mass515.15
IUPAC Namebenzyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccccc2C(F)(F)F)CC(=O)N1Cc1ccc(F)cc1F
InChIInChI=1S/C28H22F5NO3/c1-17-26(27(36)37-16-18-7-3-2-4-8-18)22(21-9-5-6-10-23(21)28(31,32)33)14-25(35)34(17)15-19-11-12-20(29)13-24(19)30/h2-13,22H,14-16H2,1H3
InChIKeyRIRCTSLLJUFKPS-UHFFFAOYSA-N
XLogP6.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.48
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of benzyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate (CID 46049355) is benzyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for benzyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for benzyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2C(F)(F)F)CC(=O)N1Cc1ccc(F)cc1F.
What is the InChIKey of benzyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
The InChIKey is RIRCTSLLJUFKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F5NO3/c1-17-26(27(36)37-16-18-7-3-2-4-8-18)22(21-9-5-6-10-23(21)28(31,32)33)14-25(35)34(17)15-19-11-12-20(29)13-24(19)30/h2-13,22H,14-16H2,1H3.
What are the key properties of benzyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
benzyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate has a molecular weight of 515.48 g/mol, XLogP of 6.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 46049355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).