5-[1-[[3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one

C31H33F3N6O3 — CID 154826076

About 5-[1-[[3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one

5-[1-[[3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154826076) has the molecular formula C31H33F3N6O3 and a molecular weight of 594.64 g/mol. Its IUPAC name is 5-[1-[[3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.

Molecular Properties

• Compound Name: 5-[1-[[3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
• PubChem CID: 154826076
• Molecular Formula: C31H33F3N6O3
• Molecular Weight: 594.64 g/mol
• Exact Mass: 594.26
• IUPAC Name: 5-[1-[[3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
• SMILES: Cc1ccc(N2CCN(C(=O)c3cccc(OCC4c5ccccc5CN4C4CNNC(=O)C4C(F)(F)F)c3)CC2)nc1
• InChI: InChI=1S/C31H33F3N6O3/c1-20-9-10-27(35-16-20)38-11-13-39(14-12-38)30(42)21-6-4-7-23(15-21)43-19-26-24-8-3-2-5-22(24)18-40(26)25-17-36-37-29(41)28(25)31(32,33)34/h2-10,15-16,25-26,28,36H,11-14,17-19H2,1H3,(H,37,41)
• InChIKey: DESSROTXDAKWRT-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 90.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.64
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?

The IUPAC name of 5-[1-[[3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (CID 154826076) is 5-[1-[[3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.

What is the SMILES notation for 5-[1-[[3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?

The canonical SMILES for 5-[1-[[3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is Cc1ccc(N2CCN(C(=O)c3cccc(OCC4c5ccccc5CN4C4CNNC(=O)C4C(F)(F)F)c3)CC2)nc1.

What is the InChIKey of 5-[1-[[3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?

The InChIKey is DESSROTXDAKWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N6O3/c1-20-9-10-27(35-16-20)38-11-13-39(14-12-38)30(42)21-6-4-7-23(15-21)43-19-26-24-8-3-2-5-22(24)18-40(26)25-17-36-37-29(41)28(25)31(32,33)34/h2-10,15-16,25-26,28,36H,11-14,17-19H2,1H3,(H,37,41).

What are the key properties of 5-[1-[[3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?

5-[1-[[3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 594.64 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[[3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154826076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).