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

C23H22F3NO3 — CID 42854789

IUPACpropan-2-yl 1-[(3,4-difluorophenyl)methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccccc2F)CC(=O)N1Cc1ccc(F)c(F)c1
InChIInChI=1S/C23H22F3NO3/c1-13(2)30-23(29)22-14(3)27(12-15-8-9-19(25)20(26)10-15)21(28)11-17(22)16-6-4-5-7-18(16)24/h4-10,13,17H,11-12H2,1-3H3
InChIKeyMKVQHZKEKNBOTH-UHFFFAOYSA-N
MW417.43 g/mol
LogP4.85
Rot. Bonds5

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

propan-2-yl 1-[(3,4-difluorophenyl)methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 42854789) has the molecular formula C23H22F3NO3 and a molecular weight of 417.43 g/mol. Its IUPAC name is propan-2-yl 1-[(3,4-difluorophenyl)methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-[(3,4-difluorophenyl)methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
PubChem CID42854789
Molecular FormulaC23H22F3NO3
Molecular Weight417.43 g/mol
Exact Mass417.16
IUPAC Namepropan-2-yl 1-[(3,4-difluorophenyl)methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccccc2F)CC(=O)N1Cc1ccc(F)c(F)c1
InChIInChI=1S/C23H22F3NO3/c1-13(2)30-23(29)22-14(3)27(12-15-8-9-19(25)20(26)10-15)21(28)11-17(22)16-6-4-5-7-18(16)24/h4-10,13,17H,11-12H2,1-3H3
InChIKeyMKVQHZKEKNBOTH-UHFFFAOYSA-N
XLogP4.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-[(3,4-difluorophenyl)methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of propan-2-yl 1-[(3,4-difluorophenyl)methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 42854789) is propan-2-yl 1-[(3,4-difluorophenyl)methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for propan-2-yl 1-[(3,4-difluorophenyl)methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for propan-2-yl 1-[(3,4-difluorophenyl)methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is CC1=C(C(=O)OC(C)C)C(c2ccccc2F)CC(=O)N1Cc1ccc(F)c(F)c1.
What is the InChIKey of propan-2-yl 1-[(3,4-difluorophenyl)methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The InChIKey is MKVQHZKEKNBOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO3/c1-13(2)30-23(29)22-14(3)27(12-15-8-9-19(25)20(26)10-15)21(28)11-17(22)16-6-4-5-7-18(16)24/h4-10,13,17H,11-12H2,1-3H3.
What are the key properties of propan-2-yl 1-[(3,4-difluorophenyl)methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
propan-2-yl 1-[(3,4-difluorophenyl)methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 417.43 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-[(3,4-difluorophenyl)methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 42854789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).