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

C38H37FN2O4 — CID 3469835

IUPACethyl 1-[[4-(3,3-diphenylpropylcarbamoyl)phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccc(C(=O)NCCC(c3ccccc3)c3ccccc3)cc2)C(=O)CC1c1ccccc1F
InChIInChI=1S/C38H37FN2O4/c1-3-45-38(44)36-26(2)41(35(42)24-33(36)32-16-10-11-17-34(32)39)25-27-18-20-30(21-19-27)37(43)40-23-22-31(28-12-6-4-7-13-28)29-14-8-5-9-15-29/h4-21,31,33H,3,22-25H2,1-2H3,(H,40,43)
InChIKeyWBVPTFQSPOKKHV-UHFFFAOYSA-N
MW604.72 g/mol
LogP7.13
Rot. Bonds11

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

ethyl 1-[[4-(3,3-diphenylpropylcarbamoyl)phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 3469835) has the molecular formula C38H37FN2O4 and a molecular weight of 604.72 g/mol. Its IUPAC name is ethyl 1-[[4-(3,3-diphenylpropylcarbamoyl)phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-(3,3-diphenylpropylcarbamoyl)phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
PubChem CID3469835
Molecular FormulaC38H37FN2O4
Molecular Weight604.72 g/mol
Exact Mass604.27
IUPAC Nameethyl 1-[[4-(3,3-diphenylpropylcarbamoyl)phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccc(C(=O)NCCC(c3ccccc3)c3ccccc3)cc2)C(=O)CC1c1ccccc1F
InChIInChI=1S/C38H37FN2O4/c1-3-45-38(44)36-26(2)41(35(42)24-33(36)32-16-10-11-17-34(32)39)25-27-18-20-30(21-19-27)37(43)40-23-22-31(28-12-6-4-7-13-28)29-14-8-5-9-15-29/h4-21,31,33H,3,22-25H2,1-2H3,(H,40,43)
InChIKeyWBVPTFQSPOKKHV-UHFFFAOYSA-N
XLogP7.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.72
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(2-fluorophenyl)-1-[(4-methoxycarbonylphenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854031
ethyl 1-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761219
ethyl 6-methyl-4-(2-methylphenyl)-2-oxo-1-[[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 42761163
ethyl 6-methyl-2-oxo-1-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 42662669
ethyl (4R)-4-(2-fluorophenyl)-6-methyl-2-oxo-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,4-dihydropyridine-5-carboxylate
CID 92517586
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 (4R)-1-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 92517492
ethyl 1-[[4-(benzhydrylcarbamoyl)phenyl]methyl]-4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4018215
ethyl 4-(3,4-dichlorophenyl)-6-methyl-2-oxo-1-[[4-(propylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 3945642
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
ethyl 4-(2-chlorophenyl)-1-[[3-(3-methoxypropylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 3963991

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-(3,3-diphenylpropylcarbamoyl)phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 1-[[4-(3,3-diphenylpropylcarbamoyl)phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 3469835) is ethyl 1-[[4-(3,3-diphenylpropylcarbamoyl)phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-[[4-(3,3-diphenylpropylcarbamoyl)phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 1-[[4-(3,3-diphenylpropylcarbamoyl)phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2ccc(C(=O)NCCC(c3ccccc3)c3ccccc3)cc2)C(=O)CC1c1ccccc1F.
What is the InChIKey of ethyl 1-[[4-(3,3-diphenylpropylcarbamoyl)phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The InChIKey is WBVPTFQSPOKKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37FN2O4/c1-3-45-38(44)36-26(2)41(35(42)24-33(36)32-16-10-11-17-34(32)39)25-27-18-20-30(21-19-27)37(43)40-23-22-31(28-12-6-4-7-13-28)29-14-8-5-9-15-29/h4-21,31,33H,3,22-25H2,1-2H3,(H,40,43).
What are the key properties of ethyl 1-[[4-(3,3-diphenylpropylcarbamoyl)phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
ethyl 1-[[4-(3,3-diphenylpropylcarbamoyl)phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 604.72 g/mol, XLogP of 7.13, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-(3,3-diphenylpropylcarbamoyl)phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 3469835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).