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

C35H38FN3O4 — CID 42761215

IUPACethyl 1-[[4-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc2)C(=O)CC1c1ccccc1F
InChIInChI=1S/C35H38FN3O4/c1-3-43-35(42)33-24(2)39(32(40)21-30(33)29-11-7-8-12-31(29)36)23-26-13-15-27(16-14-26)34(41)37-28-17-19-38(20-18-28)22-25-9-5-4-6-10-25/h4-16,28,30H,3,17-23H2,1-2H3,(H,37,41)
InChIKeyAVMHHHDSNVYNAZ-UHFFFAOYSA-N
MW583.70 g/mol
LogP5.57
Rot. Bonds9

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

ethyl 1-[[4-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 42761215) has the molecular formula C35H38FN3O4 and a molecular weight of 583.70 g/mol. Its IUPAC name is ethyl 1-[[4-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
PubChem CID42761215
Molecular FormulaC35H38FN3O4
Molecular Weight583.70 g/mol
Exact Mass583.28
IUPAC Nameethyl 1-[[4-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc2)C(=O)CC1c1ccccc1F
InChIInChI=1S/C35H38FN3O4/c1-3-43-35(42)33-24(2)39(32(40)21-30(33)29-11-7-8-12-31(29)36)23-26-13-15-27(16-14-26)34(41)37-28-17-19-38(20-18-28)22-25-9-5-4-6-10-25/h4-16,28,30H,3,17-23H2,1-2H3,(H,37,41)
InChIKeyAVMHHHDSNVYNAZ-UHFFFAOYSA-N
XLogP5.57
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.70
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylate
CID 10627021
Methyl 4-(4-cyanophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 10674896
ethyl 2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carboxylate
CID 118731816
Ethyl 2-methyl-4-(3-methylphenyl)-6-oxo-1-{[4-(piperidine-1-carbonyl)phenyl]methyl}-1,4,5,6-tetrahydropyridine-3-carboxylate
CID 5207524
Ethyl cis-4-(4-fluorophenyl)-2-methyl-6-oxo-5-[(phenylcarbonyl) amino]-1,4,5,6-tetrahydropyridine-3-carboxylate
CID 156598661
Ethyl trans-4-(4-fluorophenyl)-2-methyl-6-oxo-5-[(phenylcarbonyl) amino]-1,4,5,6-tetrahydropyridine-3-carboxylate
CID 156598662
Ethyl 1-[[3-(butylcarbamoyl)phenyl]methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 3932155
Ethyl cis-2-methyl-6-oxo-4-phenyl-5-[(phenylcarbonyl)-amino]-1,4,5,6-tetrahydropyridine-3-carboxylate
CID 13581086
[(2R,3S)-3-amino-1-[(3-butan-2-ylphenyl)methylamino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 9986151
Methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 21354754
Propyl 3-ethyl-6-[4-[[2-(3-fluorophenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate
CID 22995509
Ethyl 3-ethyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate
CID 22995512

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 1-[[4-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 42761215) is ethyl 1-[[4-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-[[4-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 1-[[4-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc2)C(=O)CC1c1ccccc1F.
What is the InChIKey of ethyl 1-[[4-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The InChIKey is AVMHHHDSNVYNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN3O4/c1-3-43-35(42)33-24(2)39(32(40)21-30(33)29-11-7-8-12-31(29)36)23-26-13-15-27(16-14-26)34(41)37-28-17-19-38(20-18-28)22-25-9-5-4-6-10-25/h4-16,28,30H,3,17-23H2,1-2H3,(H,37,41).
What are the key properties of ethyl 1-[[4-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
ethyl 1-[[4-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 583.70 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 42761215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).