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

C27H31FN2O4 — CID 4037947

IUPACethyl 1-[[4-(butan-2-ylcarbamoyl)phenyl]methyl]-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccc(C(=O)NC(C)CC)cc2)C(=O)CC1c1cccc(F)c1
InChIInChI=1S/C27H31FN2O4/c1-5-17(3)29-26(32)20-12-10-19(11-13-20)16-30-18(4)25(27(33)34-6-2)23(15-24(30)31)21-8-7-9-22(28)14-21/h7-14,17,23H,5-6,15-16H2,1-4H3,(H,29,32)
InChIKeyBMDJIWZPKPYMOO-UHFFFAOYSA-N
MW466.55 g/mol
LogP4.71
Rot. Bonds8

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

ethyl 1-[[4-(butan-2-ylcarbamoyl)phenyl]methyl]-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 4037947) has the molecular formula C27H31FN2O4 and a molecular weight of 466.55 g/mol. Its IUPAC name is ethyl 1-[[4-(butan-2-ylcarbamoyl)phenyl]methyl]-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-(butan-2-ylcarbamoyl)phenyl]methyl]-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
PubChem CID4037947
Molecular FormulaC27H31FN2O4
Molecular Weight466.55 g/mol
Exact Mass466.23
IUPAC Nameethyl 1-[[4-(butan-2-ylcarbamoyl)phenyl]methyl]-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccc(C(=O)NC(C)CC)cc2)C(=O)CC1c1cccc(F)c1
InChIInChI=1S/C27H31FN2O4/c1-5-17(3)29-26(32)20-12-10-19(11-13-20)16-30-18(4)25(27(33)34-6-2)23(15-24(30)31)21-8-7-9-22(28)14-21/h7-14,17,23H,5-6,15-16H2,1-4H3,(H,29,32)
InChIKeyBMDJIWZPKPYMOO-UHFFFAOYSA-N
XLogP4.71
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(benzhydrylcarbamoyl)phenyl]methyl]-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4567770
ethyl 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 3507079
ethyl 1-[[4-(benzhydrylcarbamoyl)phenyl]methyl]-4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4018215
ethyl 1-ethyl-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854462
ethyl 4-(3-chlorophenyl)-1-[[4-(2-methoxyethylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761227
ethyl (4S)-1-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 7417222
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-[(4-fluorophenyl)carbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 5253239
ethyl (4R)-1-[2-(benzylamino)-2-oxoethyl]-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 7347805
ethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761295

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-(butan-2-ylcarbamoyl)phenyl]methyl]-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 1-[[4-(butan-2-ylcarbamoyl)phenyl]methyl]-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 4037947) is ethyl 1-[[4-(butan-2-ylcarbamoyl)phenyl]methyl]-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-[[4-(butan-2-ylcarbamoyl)phenyl]methyl]-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 1-[[4-(butan-2-ylcarbamoyl)phenyl]methyl]-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2ccc(C(=O)NC(C)CC)cc2)C(=O)CC1c1cccc(F)c1.
What is the InChIKey of ethyl 1-[[4-(butan-2-ylcarbamoyl)phenyl]methyl]-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The InChIKey is BMDJIWZPKPYMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O4/c1-5-17(3)29-26(32)20-12-10-19(11-13-20)16-30-18(4)25(27(33)34-6-2)23(15-24(30)31)21-8-7-9-22(28)14-21/h7-14,17,23H,5-6,15-16H2,1-4H3,(H,29,32).
What are the key properties of ethyl 1-[[4-(butan-2-ylcarbamoyl)phenyl]methyl]-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
ethyl 1-[[4-(butan-2-ylcarbamoyl)phenyl]methyl]-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 466.55 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-(butan-2-ylcarbamoyl)phenyl]methyl]-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 4037947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).