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

C30H29FN2O4 — CID 5253239

IUPACethyl 1-[[4-[(4-fluorophenyl)carbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccc(C(=O)Nc3ccc(F)cc3)cc2)C(=O)CC1c1ccc(C)cc1
InChIInChI=1S/C30H29FN2O4/c1-4-37-30(36)28-20(3)33(27(34)17-26(28)22-9-5-19(2)6-10-22)18-21-7-11-23(12-8-21)29(35)32-25-15-13-24(31)14-16-25/h5-16,26H,4,17-18H2,1-3H3,(H,32,35)
InChIKeyWBKCTCWJQVFLQI-UHFFFAOYSA-N
MW500.57 g/mol
LogP5.74
Rot. Bonds7

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

ethyl 1-[[4-[(4-fluorophenyl)carbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 5253239) has the molecular formula C30H29FN2O4 and a molecular weight of 500.57 g/mol. Its IUPAC name is ethyl 1-[[4-[(4-fluorophenyl)carbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-[(4-fluorophenyl)carbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
PubChem CID5253239
Molecular FormulaC30H29FN2O4
Molecular Weight500.57 g/mol
Exact Mass500.21
IUPAC Nameethyl 1-[[4-[(4-fluorophenyl)carbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccc(C(=O)Nc3ccc(F)cc3)cc2)C(=O)CC1c1ccc(C)cc1
InChIInChI=1S/C30H29FN2O4/c1-4-37-30(36)28-20(3)33(27(34)17-26(28)22-9-5-19(2)6-10-22)18-21-7-11-23(12-8-21)29(35)32-25-15-13-24(31)14-16-25/h5-16,26H,4,17-18H2,1-3H3,(H,32,35)
InChIKeyWBKCTCWJQVFLQI-UHFFFAOYSA-N
XLogP5.74
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-fluorophenyl)-6-methyl-1-[[4-[(4-methylphenyl)carbamoyl]phenyl]methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4637466
ethyl 1-[[3-[(4-fluorophenyl)carbamoyl]phenyl]methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 42662646
benzyl 4-(4-fluorophenyl)-6-methyl-1-[(4-methylphenyl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854562
4-[[4-(4-chlorophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridin-1-yl]methyl]benzoic acid
CID 42759741
ethyl 1-[[4-(butan-2-ylcarbamoyl)phenyl]methyl]-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4037947
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
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 4-(4-fluorophenyl)-6-methyl-2-oxo-1-[[3-(piperidine-1-carbonyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 3399911
ethyl 4-(3,4-dichlorophenyl)-6-methyl-1-[2-(4-methylanilino)-2-oxoethyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4210502
propan-2-yl 1-[(3,5-difluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 46049256

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-[(4-fluorophenyl)carbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 1-[[4-[(4-fluorophenyl)carbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 5253239) is ethyl 1-[[4-[(4-fluorophenyl)carbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-[[4-[(4-fluorophenyl)carbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 1-[[4-[(4-fluorophenyl)carbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2ccc(C(=O)Nc3ccc(F)cc3)cc2)C(=O)CC1c1ccc(C)cc1.
What is the InChIKey of ethyl 1-[[4-[(4-fluorophenyl)carbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The InChIKey is WBKCTCWJQVFLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O4/c1-4-37-30(36)28-20(3)33(27(34)17-26(28)22-9-5-19(2)6-10-22)18-21-7-11-23(12-8-21)29(35)32-25-15-13-24(31)14-16-25/h5-16,26H,4,17-18H2,1-3H3,(H,32,35).
What are the key properties of ethyl 1-[[4-[(4-fluorophenyl)carbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
ethyl 1-[[4-[(4-fluorophenyl)carbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 500.57 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-[(4-fluorophenyl)carbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 5253239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).