benzyl 2-[(4R)-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridin-5-yl]acetate

C21H19F2NO3 — CID 70230082

IUPACbenzyl 2-[(4R)-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridin-5-yl]acetate
SMILESCC1=C(CC(=O)OCc2ccccc2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1
InChIInChI=1S/C21H19F2NO3/c1-13-16(11-21(26)27-12-14-5-3-2-4-6-14)17(10-20(25)24-13)15-7-8-18(22)19(23)9-15/h2-9,17H,10-12H2,1H3,(H,24,25)/t17-/m1/s1
InChIKeyAWSUVZSWQRXULH-QGZVFWFLSA-N
MW371.38 g/mol
LogP3.98
Rot. Bonds5

About benzyl 2-[(4R)-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridin-5-yl]acetate

benzyl 2-[(4R)-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridin-5-yl]acetate (PubChem CID 70230082) has the molecular formula C21H19F2NO3 and a molecular weight of 371.38 g/mol. Its IUPAC name is benzyl 2-[(4R)-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridin-5-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(4R)-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridin-5-yl]acetate
PubChem CID70230082
Molecular FormulaC21H19F2NO3
Molecular Weight371.38 g/mol
Exact Mass371.13
IUPAC Namebenzyl 2-[(4R)-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridin-5-yl]acetate
SMILESCC1=C(CC(=O)OCc2ccccc2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1
InChIInChI=1S/C21H19F2NO3/c1-13-16(11-21(26)27-12-14-5-3-2-4-6-14)17(10-20(25)24-13)15-7-8-18(22)19(23)9-15/h2-9,17H,10-12H2,1H3,(H,24,25)/t17-/m1/s1
InChIKeyAWSUVZSWQRXULH-QGZVFWFLSA-N
XLogP3.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze benzyl 2-[(4R)-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridin-5-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(4R)-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridin-5-yl]acetate?
The IUPAC name of benzyl 2-[(4R)-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridin-5-yl]acetate (CID 70230082) is benzyl 2-[(4R)-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridin-5-yl]acetate.
What is the SMILES notation for benzyl 2-[(4R)-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridin-5-yl]acetate?
The canonical SMILES for benzyl 2-[(4R)-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridin-5-yl]acetate is CC1=C(CC(=O)OCc2ccccc2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1.
What is the InChIKey of benzyl 2-[(4R)-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridin-5-yl]acetate?
The InChIKey is AWSUVZSWQRXULH-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H19F2NO3/c1-13-16(11-21(26)27-12-14-5-3-2-4-6-14)17(10-20(25)24-13)15-7-8-18(22)19(23)9-15/h2-9,17H,10-12H2,1H3,(H,24,25)/t17-/m1/s1.
What are the key properties of benzyl 2-[(4R)-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridin-5-yl]acetate?
benzyl 2-[(4R)-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridin-5-yl]acetate has a molecular weight of 371.38 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(4R)-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridin-5-yl]acetate is sourced from PubChem (CID 70230082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).