6-[(4,4-difluoropiperidin-1-yl)methyl]-8-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide

C22H19F4N3O2 — CID 121447936

IUPAC6-[(4,4-difluoropiperidin-1-yl)methyl]-8-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide
SMILESNC(=O)c1cn(-c2ccc(F)cc2)c2c(F)cc(CN3CCC(F)(F)CC3)cc2c1=O
InChIInChI=1S/C22H19F4N3O2/c23-14-1-3-15(4-2-14)29-12-17(21(27)31)20(30)16-9-13(10-18(24)19(16)29)11-28-7-5-22(25,26)6-8-28/h1-4,9-10,12H,5-8,11H2,(H2,27,31)
InChIKeyRMTSEBCDHVTPBA-UHFFFAOYSA-N
MW433.41 g/mol
LogP3.60
Rot. Bonds4

About 6-[(4,4-difluoropiperidin-1-yl)methyl]-8-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide

6-[(4,4-difluoropiperidin-1-yl)methyl]-8-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide (PubChem CID 121447936) has the molecular formula C22H19F4N3O2 and a molecular weight of 433.41 g/mol. Its IUPAC name is 6-[(4,4-difluoropiperidin-1-yl)methyl]-8-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound Name6-[(4,4-difluoropiperidin-1-yl)methyl]-8-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide
PubChem CID121447936
Molecular FormulaC22H19F4N3O2
Molecular Weight433.41 g/mol
Exact Mass433.14
IUPAC Name6-[(4,4-difluoropiperidin-1-yl)methyl]-8-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide
SMILESNC(=O)c1cn(-c2ccc(F)cc2)c2c(F)cc(CN3CCC(F)(F)CC3)cc2c1=O
InChIInChI=1S/C22H19F4N3O2/c23-14-1-3-15(4-2-14)29-12-17(21(27)31)20(30)16-9-13(10-18(24)19(16)29)11-28-7-5-22(25,26)6-8-28/h1-4,9-10,12H,5-8,11H2,(H2,27,31)
InChIKeyRMTSEBCDHVTPBA-UHFFFAOYSA-N
XLogP3.60
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(4,4-difluoropiperidin-1-yl)methyl]-8-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide?
The IUPAC name of 6-[(4,4-difluoropiperidin-1-yl)methyl]-8-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide (CID 121447936) is 6-[(4,4-difluoropiperidin-1-yl)methyl]-8-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for 6-[(4,4-difluoropiperidin-1-yl)methyl]-8-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide?
The canonical SMILES for 6-[(4,4-difluoropiperidin-1-yl)methyl]-8-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide is NC(=O)c1cn(-c2ccc(F)cc2)c2c(F)cc(CN3CCC(F)(F)CC3)cc2c1=O.
What is the InChIKey of 6-[(4,4-difluoropiperidin-1-yl)methyl]-8-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide?
The InChIKey is RMTSEBCDHVTPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O2/c23-14-1-3-15(4-2-14)29-12-17(21(27)31)20(30)16-9-13(10-18(24)19(16)29)11-28-7-5-22(25,26)6-8-28/h1-4,9-10,12H,5-8,11H2,(H2,27,31).
What are the key properties of 6-[(4,4-difluoropiperidin-1-yl)methyl]-8-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide?
6-[(4,4-difluoropiperidin-1-yl)methyl]-8-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide has a molecular weight of 433.41 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,4-difluoropiperidin-1-yl)methyl]-8-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 121447936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).