ethyl (4R)-1-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate

C31H31FN2O4 — CID 92517492

IUPACethyl (4R)-1-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccc(C(=O)NCc3ccc(F)cc3)cc2)C(=O)C[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C31H31FN2O4/c1-4-38-31(37)29-21(3)34(28(35)17-27(29)24-11-5-20(2)6-12-24)19-23-7-13-25(14-8-23)30(36)33-18-22-9-15-26(32)16-10-22/h5-16,27H,4,17-19H2,1-3H3,(H,33,36)/t27-/m1/s1
InChIKeyPKIVKNZIYOWRLD-HHHXNRCGSA-N
MW514.60 g/mol
LogP5.42
Rot. Bonds8

About ethyl (4R)-1-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate

ethyl (4R)-1-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 92517492) has the molecular formula C31H31FN2O4 and a molecular weight of 514.60 g/mol. Its IUPAC name is ethyl (4R)-1-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-1-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
PubChem CID92517492
Molecular FormulaC31H31FN2O4
Molecular Weight514.60 g/mol
Exact Mass514.23
IUPAC Nameethyl (4R)-1-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccc(C(=O)NCc3ccc(F)cc3)cc2)C(=O)C[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C31H31FN2O4/c1-4-38-31(37)29-21(3)34(28(35)17-27(29)24-11-5-20(2)6-12-24)19-23-7-13-25(14-8-23)30(36)33-18-22-9-15-26(32)16-10-22/h5-16,27H,4,17-19H2,1-3H3,(H,33,36)/t27-/m1/s1
InChIKeyPKIVKNZIYOWRLD-HHHXNRCGSA-N
XLogP5.42
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.60
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[[4-[(4-fluorophenyl)carbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 5253239
benzyl 4-(4-fluorophenyl)-6-methyl-1-[(4-methylphenyl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854562
ethyl 4-(3-fluorophenyl)-6-methyl-1-[[4-[(4-methylphenyl)carbamoyl]phenyl]methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4637466
ethyl 6-methyl-2-oxo-1-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 42662669
ethyl 4-(3,4-dichlorophenyl)-6-methyl-2-oxo-1-[[4-(propylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 3945642
4-[[4-(4-chlorophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridin-1-yl]methyl]benzoic acid
CID 42759741
ethyl 4-(4-chlorophenyl)-6-methyl-1-[[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761103
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 4-(4-fluorophenyl)-6-methyl-2-oxo-1-[[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 5207037
ethyl 1-[[3-(benzylcarbamoyl)phenyl]methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761171
ethyl 1-[[4-(butan-2-ylcarbamoyl)phenyl]methyl]-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4037947
ethyl 1-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761219

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-1-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl (4R)-1-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 92517492) is ethyl (4R)-1-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-1-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl (4R)-1-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2ccc(C(=O)NCc3ccc(F)cc3)cc2)C(=O)C[C@@H]1c1ccc(C)cc1.
What is the InChIKey of ethyl (4R)-1-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The InChIKey is PKIVKNZIYOWRLD-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H31FN2O4/c1-4-38-31(37)29-21(3)34(28(35)17-27(29)24-11-5-20(2)6-12-24)19-23-7-13-25(14-8-23)30(36)33-18-22-9-15-26(32)16-10-22/h5-16,27H,4,17-19H2,1-3H3,(H,33,36)/t27-/m1/s1.
What are the key properties of ethyl (4R)-1-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
ethyl (4R)-1-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 514.60 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-1-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 92517492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).