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

C32H31F3N2O4 — CID 42662669

IUPACethyl 6-methyl-2-oxo-1-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccc(C(=O)NCCc3ccccc3)cc2)C(=O)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H31F3N2O4/c1-3-41-31(40)29-21(2)37(28(38)19-27(29)24-13-15-26(16-14-24)32(33,34)35)20-23-9-11-25(12-10-23)30(39)36-18-17-22-7-5-4-6-8-22/h4-16,27H,3,17-20H2,1-2H3,(H,36,39)
InChIKeyQPTRAQAUJIIWBR-UHFFFAOYSA-N
MW564.60 g/mol
LogP6.03
Rot. Bonds9

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

ethyl 6-methyl-2-oxo-1-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate (PubChem CID 42662669) has the molecular formula C32H31F3N2O4 and a molecular weight of 564.60 g/mol. Its IUPAC name is ethyl 6-methyl-2-oxo-1-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-oxo-1-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
PubChem CID42662669
Molecular FormulaC32H31F3N2O4
Molecular Weight564.60 g/mol
Exact Mass564.22
IUPAC Nameethyl 6-methyl-2-oxo-1-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccc(C(=O)NCCc3ccccc3)cc2)C(=O)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H31F3N2O4/c1-3-41-31(40)29-21(2)37(28(38)19-27(29)24-13-15-26(16-14-24)32(33,34)35)20-23-9-11-25(12-10-23)30(39)36-18-17-22-7-5-4-6-8-22/h4-16,27H,3,17-20H2,1-2H3,(H,36,39)
InChIKeyQPTRAQAUJIIWBR-UHFFFAOYSA-N
XLogP6.03
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.60
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (4R)-6-methyl-2-oxo-1-[[4-[[(1R)-1-phenylethyl]carbamoyl]phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 98426825
ethyl 6-methyl-1-[[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]methyl]-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 42662681
ethyl 1-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 42662642
propan-2-yl 1-benzyl-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 46049386
ethyl (4R)-1-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 92517492
ethyl 4-(3,4-dichlorophenyl)-6-methyl-2-oxo-1-[[4-(propylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 3945642
ethyl 1-[[3-[(4-fluorophenyl)carbamoyl]phenyl]methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 42662646
4-[[4-(4-chlorophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridin-1-yl]methyl]benzoic acid
CID 42759741
ethyl 6-methyl-4-(4-methylphenyl)-2-oxo-1-[2-oxo-2-(2-phenylethylamino)ethyl]-3,4-dihydropyridine-5-carboxylate
CID 42761267
ethyl 1-[[4-(3,3-diphenylpropylcarbamoyl)phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 3469835
ethyl 4-(3-chlorophenyl)-1-[[4-(2-methoxyethylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761227
ethyl 4-(4-chlorophenyl)-6-methyl-1-[[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761103

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-oxo-1-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-2-oxo-1-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate (CID 42662669) is ethyl 6-methyl-2-oxo-1-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-oxo-1-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-oxo-1-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2ccc(C(=O)NCCc3ccccc3)cc2)C(=O)CC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 6-methyl-2-oxo-1-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
The InChIKey is QPTRAQAUJIIWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N2O4/c1-3-41-31(40)29-21(2)37(28(38)19-27(29)24-13-15-26(16-14-24)32(33,34)35)20-23-9-11-25(12-10-23)30(39)36-18-17-22-7-5-4-6-8-22/h4-16,27H,3,17-20H2,1-2H3,(H,36,39).
What are the key properties of ethyl 6-methyl-2-oxo-1-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
ethyl 6-methyl-2-oxo-1-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate has a molecular weight of 564.60 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-oxo-1-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 42662669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).