N-[3-methyl-5-[6-(3-propoxypiperidin-1-yl)-3-pyridinyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine

C25H28F3N5O — CID 118092551

About N-[3-methyl-5-[6-(3-propoxypiperidin-1-yl)-3-pyridinyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine

N-[3-methyl-5-[6-(3-propoxypiperidin-1-yl)-3-pyridinyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 118092551) has the molecular formula C25H28F3N5O and a molecular weight of 471.53 g/mol. Its IUPAC name is N-[3-methyl-5-[6-(3-propoxypiperidin-1-yl)-3-pyridinyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[3-methyl-5-[6-(3-propoxypiperidin-1-yl)-3-pyridinyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
• PubChem CID: 118092551
• Molecular Formula: C25H28F3N5O
• Molecular Weight: 471.53 g/mol
• Exact Mass: 471.22
• IUPAC Name: N-[3-methyl-5-[6-(3-propoxypiperidin-1-yl)-3-pyridinyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
• SMILES: CCCOC1CCCN(c2ccc(-c3cc(C)cc(Nc4nccc(C(F)(F)F)n4)c3)cn2)C1
• InChI: InChI=1S/C25H28F3N5O/c1-3-11-34-21-5-4-10-33(16-21)23-7-6-18(15-30-23)19-12-17(2)13-20(14-19)31-24-29-9-8-22(32-24)25(26,27)28/h6-9,12-15,21H,3-5,10-11,16H2,1-2H3,(H,29,31,32)
• InChIKey: KOSNEYDJRBGSBE-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 63.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.53
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-5-[6-(3-propoxypiperidin-1-yl)-3-pyridinyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?

The IUPAC name of N-[3-methyl-5-[6-(3-propoxypiperidin-1-yl)-3-pyridinyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 118092551) is N-[3-methyl-5-[6-(3-propoxypiperidin-1-yl)-3-pyridinyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine.

What is the SMILES notation for N-[3-methyl-5-[6-(3-propoxypiperidin-1-yl)-3-pyridinyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?

The canonical SMILES for N-[3-methyl-5-[6-(3-propoxypiperidin-1-yl)-3-pyridinyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine is CCCOC1CCCN(c2ccc(-c3cc(C)cc(Nc4nccc(C(F)(F)F)n4)c3)cn2)C1.

What is the InChIKey of N-[3-methyl-5-[6-(3-propoxypiperidin-1-yl)-3-pyridinyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?

The InChIKey is KOSNEYDJRBGSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O/c1-3-11-34-21-5-4-10-33(16-21)23-7-6-18(15-30-23)19-12-17(2)13-20(14-19)31-24-29-9-8-22(32-24)25(26,27)28/h6-9,12-15,21H,3-5,10-11,16H2,1-2H3,(H,29,31,32).

What are the key properties of N-[3-methyl-5-[6-(3-propoxypiperidin-1-yl)-3-pyridinyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?

N-[3-methyl-5-[6-(3-propoxypiperidin-1-yl)-3-pyridinyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 471.53 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methyl-5-[6-(3-propoxypiperidin-1-yl)-3-pyridinyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 118092551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).