N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxo-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyridine-3-carboxamide

C28H34F6N4O3 — CID 169321687

About N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxo-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyridine-3-carboxamide

N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxo-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyridine-3-carboxamide (PubChem CID 169321687) has the molecular formula C28H34F6N4O3 and a molecular weight of 588.59 g/mol. Its IUPAC name is N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxo-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxo-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyridine-3-carboxamide
• PubChem CID: 169321687
• Molecular Formula: C28H34F6N4O3
• Molecular Weight: 588.59 g/mol
• Exact Mass: 588.25
• IUPAC Name: N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxo-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyridine-3-carboxamide
• SMILES: Cc1c([C@@H](C)NC(=O)c2cn(C3CCOCC3)c(=O)cc2NC2CCN(CC(F)(F)F)CC2)cccc1C(F)(F)F
• InChI: InChI=1S/C28H34F6N4O3/c1-17-21(4-3-5-23(17)28(32,33)34)18(2)35-26(40)22-15-38(20-8-12-41-13-9-20)25(39)14-24(22)36-19-6-10-37(11-7-19)16-27(29,30)31/h3-5,14-15,18-20,36H,6-13,16H2,1-2H3,(H,35,40)/t18-/m1/s1
• InChIKey: RYDFEWRSWIKWFR-GOSISDBHSA-N
• XLogP: 5.46
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.59
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxo-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyridine-3-carboxamide (CID 169321687) is N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxo-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyridine-3-carboxamide.

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

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

What is the InChIKey of N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxo-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyridine-3-carboxamide?

The InChIKey is RYDFEWRSWIKWFR-GOSISDBHSA-N. The full InChI is InChI=1S/C28H34F6N4O3/c1-17-21(4-3-5-23(17)28(32,33)34)18(2)35-26(40)22-15-38(20-8-12-41-13-9-20)25(39)14-24(22)36-19-6-10-37(11-7-19)16-27(29,30)31/h3-5,14-15,18-20,36H,6-13,16H2,1-2H3,(H,35,40)/t18-/m1/s1.

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

N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxo-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyridine-3-carboxamide has a molecular weight of 588.59 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxo-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 169321687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).