1-methyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]piperazin-2-one

C22H21F3N6O — CID 118092816

About 1-methyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]piperazin-2-one

1-methyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]piperazin-2-one (PubChem CID 118092816) has the molecular formula C22H21F3N6O and a molecular weight of 442.45 g/mol. Its IUPAC name is 1-methyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]piperazin-2-one.

Molecular Properties

• Compound Name: 1-methyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]piperazin-2-one
• PubChem CID: 118092816
• Molecular Formula: C22H21F3N6O
• Molecular Weight: 442.45 g/mol
• Exact Mass: 442.17
• IUPAC Name: 1-methyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]piperazin-2-one
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(N3CCN(C)C(=O)C3)nc2)c1
• InChI: InChI=1S/C22H21F3N6O/c1-14-9-16(11-17(10-14)28-21-26-6-5-18(29-21)22(23,24)25)15-3-4-19(27-12-15)31-8-7-30(2)20(32)13-31/h3-6,9-12H,7-8,13H2,1-2H3,(H,26,28,29)
• InChIKey: IVJQUXJIOGFRHN-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 74.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.45
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]piperazin-2-one?

The IUPAC name of 1-methyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]piperazin-2-one (CID 118092816) is 1-methyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]piperazin-2-one.

What is the SMILES notation for 1-methyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]piperazin-2-one?

The canonical SMILES for 1-methyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]piperazin-2-one is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(N3CCN(C)C(=O)C3)nc2)c1.

What is the InChIKey of 1-methyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]piperazin-2-one?

The InChIKey is IVJQUXJIOGFRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O/c1-14-9-16(11-17(10-14)28-21-26-6-5-18(29-21)22(23,24)25)15-3-4-19(27-12-15)31-8-7-30(2)20(32)13-31/h3-6,9-12H,7-8,13H2,1-2H3,(H,26,28,29).

What are the key properties of 1-methyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]piperazin-2-one?

1-methyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]piperazin-2-one has a molecular weight of 442.45 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]piperazin-2-one is sourced from PubChem (CID 118092816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).