3-[[[5-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one

C35H46F2N4O2 — CID 129101998

About 3-[[[5-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one

3-[[[5-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one (PubChem CID 129101998) has the molecular formula C35H46F2N4O2 and a molecular weight of 592.78 g/mol. Its IUPAC name is 3-[[[5-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 3-[[[5-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one
• PubChem CID: 129101998
• Molecular Formula: C35H46F2N4O2
• Molecular Weight: 592.78 g/mol
• Exact Mass: 592.36
• IUPAC Name: 3-[[[5-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one
• SMILES: CCN(c1cc(-c2ccc(CN3CCC(F)(F)CC3)cc2)cc(CNCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
• InChI: InChI=1S/C35H46F2N4O2/c1-5-41(31-10-16-43-17-11-31)33-20-29(28-8-6-27(7-9-28)23-40-14-12-35(36,37)13-15-40)19-30(26(33)4)21-38-22-32-24(2)18-25(3)39-34(32)42/h6-9,18-20,31,38H,5,10-17,21-23H2,1-4H3,(H,39,42)
• InChIKey: ZLMQVWGOFDNGTE-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 60.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.78
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[[5-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one?

The IUPAC name of 3-[[[5-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one (CID 129101998) is 3-[[[5-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one.

What is the SMILES notation for 3-[[[5-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one?

The canonical SMILES for 3-[[[5-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one is CCN(c1cc(-c2ccc(CN3CCC(F)(F)CC3)cc2)cc(CNCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.

What is the InChIKey of 3-[[[5-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one?

The InChIKey is ZLMQVWGOFDNGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46F2N4O2/c1-5-41(31-10-16-43-17-11-31)33-20-29(28-8-6-27(7-9-28)23-40-14-12-35(36,37)13-15-40)19-30(26(33)4)21-38-22-32-24(2)18-25(3)39-34(32)42/h6-9,18-20,31,38H,5,10-17,21-23H2,1-4H3,(H,39,42).

What are the key properties of 3-[[[5-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one?

3-[[[5-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one has a molecular weight of 592.78 g/mol, XLogP of 6.49, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[5-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one is sourced from PubChem (CID 129101998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).