propan-2-yl (4S)-4-(2-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate

C23H22ClF2NO3 — CID 93332089

IUPACpropan-2-yl (4S)-4-(2-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2Cl)CC(=O)N1Cc1c(F)cccc1F
InChIInChI=1S/C23H22ClF2NO3/c1-13(2)30-23(29)22-14(3)27(12-17-19(25)9-6-10-20(17)26)21(28)11-16(22)15-7-4-5-8-18(15)24/h4-10,13,16H,11-12H2,1-3H3/t16-/m1/s1
InChIKeyLETNADABTOFQPG-MRXNPFEDSA-N
MW433.88 g/mol
LogP5.36
Rot. Bonds5

About propan-2-yl (4S)-4-(2-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate

propan-2-yl (4S)-4-(2-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 93332089) has the molecular formula C23H22ClF2NO3 and a molecular weight of 433.88 g/mol. Its IUPAC name is propan-2-yl (4S)-4-(2-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (4S)-4-(2-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
PubChem CID93332089
Molecular FormulaC23H22ClF2NO3
Molecular Weight433.88 g/mol
Exact Mass433.13
IUPAC Namepropan-2-yl (4S)-4-(2-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2Cl)CC(=O)N1Cc1c(F)cccc1F
InChIInChI=1S/C23H22ClF2NO3/c1-13(2)30-23(29)22-14(3)27(12-17-19(25)9-6-10-20(17)26)21(28)11-16(22)15-7-4-5-8-18(15)24/h4-10,13,16H,11-12H2,1-3H3/t16-/m1/s1
InChIKeyLETNADABTOFQPG-MRXNPFEDSA-N
XLogP5.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.88
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxyethyl 4-(2-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854607
propan-2-yl 4-(2-chlorophenyl)-6-methyl-1-[(3-methylphenyl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 46049396
propan-2-yl 1-[(3,4-difluorophenyl)methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854789
2-methoxyethyl 4-(2-chlorophenyl)-1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854155
2-methylpropyl 4-(2-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 46049453
propan-2-yl 4-(3-fluorophenyl)-1-[(2-fluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854819
prop-2-enyl 1-[(2,6-difluorophenyl)methyl]-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyridine-5-carboxylate
CID 42854723
2-methylpropyl 1-[(2,6-difluorophenyl)methyl]-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854903
benzyl 4-(2-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854547
ethyl 4-(2-chlorophenyl)-6-methyl-2-oxo-1-[[3-(propan-2-ylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 42761203
propan-2-yl 1-benzyl-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 46049386
tert-butyl (4R)-4-(2-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 93332150

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4S)-4-(2-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of propan-2-yl (4S)-4-(2-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 93332089) is propan-2-yl (4S)-4-(2-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for propan-2-yl (4S)-4-(2-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for propan-2-yl (4S)-4-(2-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2Cl)CC(=O)N1Cc1c(F)cccc1F.
What is the InChIKey of propan-2-yl (4S)-4-(2-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The InChIKey is LETNADABTOFQPG-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H22ClF2NO3/c1-13(2)30-23(29)22-14(3)27(12-17-19(25)9-6-10-20(17)26)21(28)11-16(22)15-7-4-5-8-18(15)24/h4-10,13,16H,11-12H2,1-3H3/t16-/m1/s1.
What are the key properties of propan-2-yl (4S)-4-(2-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
propan-2-yl (4S)-4-(2-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 433.88 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4S)-4-(2-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 93332089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).