(4-methylphenyl)methyl (4S)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

C21H19ClFNO3 — CID 7412695

IUPAC(4-methylphenyl)methyl (4S)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccc(C)cc2)[C@@H](c2c(F)cccc2Cl)CC(=O)N1
InChIInChI=1S/C21H19ClFNO3/c1-12-6-8-14(9-7-12)11-27-21(26)19-13(2)24-18(25)10-15(19)20-16(22)4-3-5-17(20)23/h3-9,15H,10-11H2,1-2H3,(H,24,25)/t15-/m0/s1
InChIKeyDWBFEQWJJRPFIY-HNNXBMFYSA-N
MW387.84 g/mol
LogP4.41
Rot. Bonds4

About (4-methylphenyl)methyl (4S)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

(4-methylphenyl)methyl (4S)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 7412695) has the molecular formula C21H19ClFNO3 and a molecular weight of 387.84 g/mol. Its IUPAC name is (4-methylphenyl)methyl (4S)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)methyl (4S)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID7412695
Molecular FormulaC21H19ClFNO3
Molecular Weight387.84 g/mol
Exact Mass387.10
IUPAC Name(4-methylphenyl)methyl (4S)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccc(C)cc2)[C@@H](c2c(F)cccc2Cl)CC(=O)N1
InChIInChI=1S/C21H19ClFNO3/c1-12-6-8-14(9-7-12)11-27-21(26)19-13(2)24-18(25)10-15(19)20-16(22)4-3-5-17(20)23/h3-9,15H,10-11H2,1-2H3,(H,24,25)/t15-/m0/s1
InChIKeyDWBFEQWJJRPFIY-HNNXBMFYSA-N
XLogP4.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.84
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxyethyl (4R)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7127195
(4-methylphenyl)methyl 4-(2,3-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 15989875
(4-methylphenyl)methyl (4S)-4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7412659
(4-methylphenyl)methyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 15989809
methyl (4S)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 760384
(4-methylphenyl)methyl (4R)-4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 40645278
cyclooctyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 17060628
ethyl (4S)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1488619
[(2S)-butan-2-yl] (4R)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 40645043
benzyl (4S)-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 773477
(4-methoxyphenyl)methyl 4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 17312514
(4-methoxyphenyl)methyl (4R)-4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7412563

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl (4S)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of (4-methylphenyl)methyl (4S)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (CID 7412695) is (4-methylphenyl)methyl (4S)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for (4-methylphenyl)methyl (4S)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for (4-methylphenyl)methyl (4S)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is CC1=C(C(=O)OCc2ccc(C)cc2)[C@@H](c2c(F)cccc2Cl)CC(=O)N1.
What is the InChIKey of (4-methylphenyl)methyl (4S)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is DWBFEQWJJRPFIY-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H19ClFNO3/c1-12-6-8-14(9-7-12)11-27-21(26)19-13(2)24-18(25)10-15(19)20-16(22)4-3-5-17(20)23/h3-9,15H,10-11H2,1-2H3,(H,24,25)/t15-/m0/s1.
What are the key properties of (4-methylphenyl)methyl (4S)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
(4-methylphenyl)methyl (4S)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 387.84 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl (4S)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 7412695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).