ethyl (3R,4R)-3-benzamido-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

C22H21FN2O4 — CID 156598661

IUPACethyl (3R,4R)-3-benzamido-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)[C@H](NC(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C22H21FN2O4/c1-3-29-22(28)17-13(2)24-21(27)19(18(17)14-9-11-16(23)12-10-14)25-20(26)15-7-5-4-6-8-15/h4-12,18-19H,3H2,1-2H3,(H,24,27)(H,25,26)/t18-,19-/m1/s1
InChIKeyXVIBMICQWBUGSF-RTBURBONSA-N
MW396.42 g/mol
LogP2.67
Rot. Bonds5

About ethyl (3R,4R)-3-benzamido-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

ethyl (3R,4R)-3-benzamido-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 156598661) has the molecular formula C22H21FN2O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is ethyl (3R,4R)-3-benzamido-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R)-3-benzamido-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID156598661
Molecular FormulaC22H21FN2O4
Molecular Weight396.42 g/mol
Exact Mass396.15
IUPAC Nameethyl (3R,4R)-3-benzamido-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)[C@H](NC(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C22H21FN2O4/c1-3-29-22(28)17-13(2)24-21(27)19(18(17)14-9-11-16(23)12-10-14)25-20(26)15-7-5-4-6-8-15/h4-12,18-19H,3H2,1-2H3,(H,24,27)(H,25,26)/t18-,19-/m1/s1
InChIKeyXVIBMICQWBUGSF-RTBURBONSA-N
XLogP2.67
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-3-benzamido-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of ethyl (3R,4R)-3-benzamido-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (CID 156598661) is ethyl (3R,4R)-3-benzamido-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl (3R,4R)-3-benzamido-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for ethyl (3R,4R)-3-benzamido-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)[C@H](NC(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of ethyl (3R,4R)-3-benzamido-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is XVIBMICQWBUGSF-RTBURBONSA-N. The full InChI is InChI=1S/C22H21FN2O4/c1-3-29-22(28)17-13(2)24-21(27)19(18(17)14-9-11-16(23)12-10-14)25-20(26)15-7-5-4-6-8-15/h4-12,18-19H,3H2,1-2H3,(H,24,27)(H,25,26)/t18-,19-/m1/s1.
What are the key properties of ethyl (3R,4R)-3-benzamido-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
ethyl (3R,4R)-3-benzamido-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 396.42 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R)-3-benzamido-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 156598661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).