1-[2,6-dichloro-3-[(1-methylpiperidin-4-yl)amino]phenyl]-5-[(2,6-difluorophenyl)methyl]piperidin-2-one

C24H27Cl2F2N3O — CID 23022187

IUPAC1-[2,6-dichloro-3-[(1-methylpiperidin-4-yl)amino]phenyl]-5-[(2,6-difluorophenyl)methyl]piperidin-2-one
SMILESCN1CCC(Nc2ccc(Cl)c(N3CC(Cc4c(F)cccc4F)CCC3=O)c2Cl)CC1
InChIInChI=1S/C24H27Cl2F2N3O/c1-30-11-9-16(10-12-30)29-21-7-6-18(25)24(23(21)26)31-14-15(5-8-22(31)32)13-17-19(27)3-2-4-20(17)28/h2-4,6-7,15-16,29H,5,8-14H2,1H3
InChIKeyKZSTWYYUBLIRTD-UHFFFAOYSA-N
MW482.40 g/mol
LogP5.76
Rot. Bonds5

About 1-[2,6-dichloro-3-[(1-methylpiperidin-4-yl)amino]phenyl]-5-[(2,6-difluorophenyl)methyl]piperidin-2-one

1-[2,6-dichloro-3-[(1-methylpiperidin-4-yl)amino]phenyl]-5-[(2,6-difluorophenyl)methyl]piperidin-2-one (PubChem CID 23022187) has the molecular formula C24H27Cl2F2N3O and a molecular weight of 482.40 g/mol. Its IUPAC name is 1-[2,6-dichloro-3-[(1-methylpiperidin-4-yl)amino]phenyl]-5-[(2,6-difluorophenyl)methyl]piperidin-2-one.

Molecular Properties

Compound Name1-[2,6-dichloro-3-[(1-methylpiperidin-4-yl)amino]phenyl]-5-[(2,6-difluorophenyl)methyl]piperidin-2-one
PubChem CID23022187
Molecular FormulaC24H27Cl2F2N3O
Molecular Weight482.40 g/mol
Exact Mass481.15
IUPAC Name1-[2,6-dichloro-3-[(1-methylpiperidin-4-yl)amino]phenyl]-5-[(2,6-difluorophenyl)methyl]piperidin-2-one
SMILESCN1CCC(Nc2ccc(Cl)c(N3CC(Cc4c(F)cccc4F)CCC3=O)c2Cl)CC1
InChIInChI=1S/C24H27Cl2F2N3O/c1-30-11-9-16(10-12-30)29-21-7-6-18(25)24(23(21)26)31-14-15(5-8-22(31)32)13-17-19(27)3-2-4-20(17)28/h2-4,6-7,15-16,29H,5,8-14H2,1H3
InChIKeyKZSTWYYUBLIRTD-UHFFFAOYSA-N
XLogP5.76
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.40
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-3-[(1-methylpiperidin-4-yl)amino]phenyl]-5-[(2,6-difluorophenyl)methyl]piperidin-2-one?
The IUPAC name of 1-[2,6-dichloro-3-[(1-methylpiperidin-4-yl)amino]phenyl]-5-[(2,6-difluorophenyl)methyl]piperidin-2-one (CID 23022187) is 1-[2,6-dichloro-3-[(1-methylpiperidin-4-yl)amino]phenyl]-5-[(2,6-difluorophenyl)methyl]piperidin-2-one.
What is the SMILES notation for 1-[2,6-dichloro-3-[(1-methylpiperidin-4-yl)amino]phenyl]-5-[(2,6-difluorophenyl)methyl]piperidin-2-one?
The canonical SMILES for 1-[2,6-dichloro-3-[(1-methylpiperidin-4-yl)amino]phenyl]-5-[(2,6-difluorophenyl)methyl]piperidin-2-one is CN1CCC(Nc2ccc(Cl)c(N3CC(Cc4c(F)cccc4F)CCC3=O)c2Cl)CC1.
What is the InChIKey of 1-[2,6-dichloro-3-[(1-methylpiperidin-4-yl)amino]phenyl]-5-[(2,6-difluorophenyl)methyl]piperidin-2-one?
The InChIKey is KZSTWYYUBLIRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2F2N3O/c1-30-11-9-16(10-12-30)29-21-7-6-18(25)24(23(21)26)31-14-15(5-8-22(31)32)13-17-19(27)3-2-4-20(17)28/h2-4,6-7,15-16,29H,5,8-14H2,1H3.
What are the key properties of 1-[2,6-dichloro-3-[(1-methylpiperidin-4-yl)amino]phenyl]-5-[(2,6-difluorophenyl)methyl]piperidin-2-one?
1-[2,6-dichloro-3-[(1-methylpiperidin-4-yl)amino]phenyl]-5-[(2,6-difluorophenyl)methyl]piperidin-2-one has a molecular weight of 482.40 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-3-[(1-methylpiperidin-4-yl)amino]phenyl]-5-[(2,6-difluorophenyl)methyl]piperidin-2-one is sourced from PubChem (CID 23022187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).