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

C30H26F4N2O4 — CID 42662646

IUPACethyl 1-[[3-[(4-fluorophenyl)carbamoyl]phenyl]methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2cccc(C(=O)Nc3ccc(F)cc3)c2)C(=O)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H26F4N2O4/c1-3-40-29(39)27-18(2)36(26(37)16-25(27)20-7-9-22(10-8-20)30(32,33)34)17-19-5-4-6-21(15-19)28(38)35-24-13-11-23(31)12-14-24/h4-15,25H,3,16-17H2,1-2H3,(H,35,38)
InChIKeyFPRRZPXIPDRANN-UHFFFAOYSA-N
MW554.54 g/mol
LogP6.45
Rot. Bonds7

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

ethyl 1-[[3-[(4-fluorophenyl)carbamoyl]phenyl]methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate (PubChem CID 42662646) has the molecular formula C30H26F4N2O4 and a molecular weight of 554.54 g/mol. Its IUPAC name is ethyl 1-[[3-[(4-fluorophenyl)carbamoyl]phenyl]methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3-[(4-fluorophenyl)carbamoyl]phenyl]methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
PubChem CID42662646
Molecular FormulaC30H26F4N2O4
Molecular Weight554.54 g/mol
Exact Mass554.18
IUPAC Nameethyl 1-[[3-[(4-fluorophenyl)carbamoyl]phenyl]methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2cccc(C(=O)Nc3ccc(F)cc3)c2)C(=O)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H26F4N2O4/c1-3-40-29(39)27-18(2)36(26(37)16-25(27)20-7-9-22(10-8-20)30(32,33)34)17-19-5-4-6-21(15-19)28(38)35-24-13-11-23(31)12-14-24/h4-15,25H,3,16-17H2,1-2H3,(H,35,38)
InChIKeyFPRRZPXIPDRANN-UHFFFAOYSA-N
XLogP6.45
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.54
LogP ≤ 56.45
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
ethyl 1-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 42662642
ethyl 4-(3-fluorophenyl)-6-methyl-1-[[4-[(4-methylphenyl)carbamoyl]phenyl]methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4637466
ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1-[[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 5207037
ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1-[[3-(piperidine-1-carbonyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 3399911
ethyl 6-methyl-2-oxo-1-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 42662669
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-[[3-(benzhydrylcarbamoyl)phenyl]methyl]-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4567770
2-methylpropyl (4R)-1-[(3-chlorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 93291411
ethyl 4-(4-fluorophenyl)-1-[[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 5206136
ethyl 1-[[3-(benzylcarbamoyl)phenyl]methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761171

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-[(4-fluorophenyl)carbamoyl]phenyl]methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 1-[[3-[(4-fluorophenyl)carbamoyl]phenyl]methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate (CID 42662646) is ethyl 1-[[3-[(4-fluorophenyl)carbamoyl]phenyl]methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-[[3-[(4-fluorophenyl)carbamoyl]phenyl]methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 1-[[3-[(4-fluorophenyl)carbamoyl]phenyl]methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2cccc(C(=O)Nc3ccc(F)cc3)c2)C(=O)CC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 1-[[3-[(4-fluorophenyl)carbamoyl]phenyl]methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
The InChIKey is FPRRZPXIPDRANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F4N2O4/c1-3-40-29(39)27-18(2)36(26(37)16-25(27)20-7-9-22(10-8-20)30(32,33)34)17-19-5-4-6-21(15-19)28(38)35-24-13-11-23(31)12-14-24/h4-15,25H,3,16-17H2,1-2H3,(H,35,38).
What are the key properties of ethyl 1-[[3-[(4-fluorophenyl)carbamoyl]phenyl]methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
ethyl 1-[[3-[(4-fluorophenyl)carbamoyl]phenyl]methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate has a molecular weight of 554.54 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3-[(4-fluorophenyl)carbamoyl]phenyl]methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 42662646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).