4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide

C27H33F5N4O3 — CID 169126847

About 4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide

4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide (PubChem CID 169126847) has the molecular formula C27H33F5N4O3 and a molecular weight of 556.58 g/mol. Its IUPAC name is 4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide
• PubChem CID: 169126847
• Molecular Formula: C27H33F5N4O3
• Molecular Weight: 556.58 g/mol
• Exact Mass: 556.25
• IUPAC Name: 4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide
• SMILES: Cc1c([C@@H](C)NC(=O)c2cn(C3CCOCC3)c(=O)cc2NC2CCN(C)CC2(F)F)cccc1C(F)(F)F
• InChI: InChI=1S/C27H33F5N4O3/c1-16-19(5-4-6-21(16)27(30,31)32)17(2)33-25(38)20-14-36(18-8-11-39-12-9-18)24(37)13-22(20)34-23-7-10-35(3)15-26(23,28)29/h4-6,13-14,17-18,23,34H,7-12,15H2,1-3H3,(H,33,38)/t17-,23?/m1/s1
• InChIKey: VVXMWMCGPSWCJU-LIXIDFRTSA-N
• XLogP: 4.77
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.58
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide?

The IUPAC name of 4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide (CID 169126847) is 4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide.

What is the SMILES notation for 4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide?

The canonical SMILES for 4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide is Cc1c([C@@H](C)NC(=O)c2cn(C3CCOCC3)c(=O)cc2NC2CCN(C)CC2(F)F)cccc1C(F)(F)F.

What is the InChIKey of 4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide?

The InChIKey is VVXMWMCGPSWCJU-LIXIDFRTSA-N. The full InChI is InChI=1S/C27H33F5N4O3/c1-16-19(5-4-6-21(16)27(30,31)32)17(2)33-25(38)20-14-36(18-8-11-39-12-9-18)24(37)13-22(20)34-23-7-10-35(3)15-26(23,28)29/h4-6,13-14,17-18,23,34H,7-12,15H2,1-3H3,(H,33,38)/t17-,23?/m1/s1.

What are the key properties of 4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide?

4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide has a molecular weight of 556.58 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 169126847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).