2-[4-(3,3-difluoropiperidin-1-yl)phenyl]-5,7-difluoro-3-methyl-1H-quinolin-4-one

C21H18F4N2O — CID 129259169

IUPAC2-[4-(3,3-difluoropiperidin-1-yl)phenyl]-5,7-difluoro-3-methyl-1H-quinolin-4-one
SMILESCc1c(-c2ccc(N3CCCC(F)(F)C3)cc2)[nH]c2cc(F)cc(F)c2c1=O
InChIInChI=1S/C21H18F4N2O/c1-12-19(26-17-10-14(22)9-16(23)18(17)20(12)28)13-3-5-15(6-4-13)27-8-2-7-21(24,25)11-27/h3-6,9-10H,2,7-8,11H2,1H3,(H,26,28)
InChIKeyNJPYTRRANNJWKE-UHFFFAOYSA-N
MW390.38 g/mol
LogP5.02
Rot. Bonds2

About 2-[4-(3,3-difluoropiperidin-1-yl)phenyl]-5,7-difluoro-3-methyl-1H-quinolin-4-one

2-[4-(3,3-difluoropiperidin-1-yl)phenyl]-5,7-difluoro-3-methyl-1H-quinolin-4-one (PubChem CID 129259169) has the molecular formula C21H18F4N2O and a molecular weight of 390.38 g/mol. Its IUPAC name is 2-[4-(3,3-difluoropiperidin-1-yl)phenyl]-5,7-difluoro-3-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[4-(3,3-difluoropiperidin-1-yl)phenyl]-5,7-difluoro-3-methyl-1H-quinolin-4-one
PubChem CID129259169
Molecular FormulaC21H18F4N2O
Molecular Weight390.38 g/mol
Exact Mass390.14
IUPAC Name2-[4-(3,3-difluoropiperidin-1-yl)phenyl]-5,7-difluoro-3-methyl-1H-quinolin-4-one
SMILESCc1c(-c2ccc(N3CCCC(F)(F)C3)cc2)[nH]c2cc(F)cc(F)c2c1=O
InChIInChI=1S/C21H18F4N2O/c1-12-19(26-17-10-14(22)9-16(23)18(17)20(12)28)13-3-5-15(6-4-13)27-8-2-7-21(24,25)11-27/h3-6,9-10H,2,7-8,11H2,1H3,(H,26,28)
InChIKeyNJPYTRRANNJWKE-UHFFFAOYSA-N
XLogP5.02
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.38
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3-difluoropiperidin-1-yl)phenyl]-5,7-difluoro-3-methyl-1H-quinolin-4-one?
The IUPAC name of 2-[4-(3,3-difluoropiperidin-1-yl)phenyl]-5,7-difluoro-3-methyl-1H-quinolin-4-one (CID 129259169) is 2-[4-(3,3-difluoropiperidin-1-yl)phenyl]-5,7-difluoro-3-methyl-1H-quinolin-4-one.
What is the SMILES notation for 2-[4-(3,3-difluoropiperidin-1-yl)phenyl]-5,7-difluoro-3-methyl-1H-quinolin-4-one?
The canonical SMILES for 2-[4-(3,3-difluoropiperidin-1-yl)phenyl]-5,7-difluoro-3-methyl-1H-quinolin-4-one is Cc1c(-c2ccc(N3CCCC(F)(F)C3)cc2)[nH]c2cc(F)cc(F)c2c1=O.
What is the InChIKey of 2-[4-(3,3-difluoropiperidin-1-yl)phenyl]-5,7-difluoro-3-methyl-1H-quinolin-4-one?
The InChIKey is NJPYTRRANNJWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N2O/c1-12-19(26-17-10-14(22)9-16(23)18(17)20(12)28)13-3-5-15(6-4-13)27-8-2-7-21(24,25)11-27/h3-6,9-10H,2,7-8,11H2,1H3,(H,26,28).
What are the key properties of 2-[4-(3,3-difluoropiperidin-1-yl)phenyl]-5,7-difluoro-3-methyl-1H-quinolin-4-one?
2-[4-(3,3-difluoropiperidin-1-yl)phenyl]-5,7-difluoro-3-methyl-1H-quinolin-4-one has a molecular weight of 390.38 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3-difluoropiperidin-1-yl)phenyl]-5,7-difluoro-3-methyl-1H-quinolin-4-one is sourced from PubChem (CID 129259169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).