3-[3-[4-[3-[(3-ethyl-2-pyridinyl)amino]phenyl]piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one

C37H39F2N5O — CID 142917451

About 3-[3-[4-[3-[(3-ethyl-2-pyridinyl)amino]phenyl]piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one

3-[3-[4-[3-[(3-ethyl-2-pyridinyl)amino]phenyl]piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one (PubChem CID 142917451) has the molecular formula C37H39F2N5O and a molecular weight of 607.75 g/mol. Its IUPAC name is 3-[3-[4-[3-[(3-ethyl-2-pyridinyl)amino]phenyl]piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one.

Molecular Properties

• Compound Name: 3-[3-[4-[3-[(3-ethyl-2-pyridinyl)amino]phenyl]piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
• PubChem CID: 142917451
• Molecular Formula: C37H39F2N5O
• Molecular Weight: 607.75 g/mol
• Exact Mass: 607.31
• IUPAC Name: 3-[3-[4-[3-[(3-ethyl-2-pyridinyl)amino]phenyl]piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
• SMILES: CCc1cccnc1Nc1cccc(C2CCN(CCCN3C(=O)C(c4ccc(F)cc4)(c4ccc(F)cc4)N=C3C)CC2)c1
• InChI: InChI=1S/C37H39F2N5O/c1-3-27-8-5-20-40-35(27)41-34-9-4-7-29(25-34)28-18-23-43(24-19-28)21-6-22-44-26(2)42-37(36(44)45,30-10-14-32(38)15-11-30)31-12-16-33(39)17-13-31/h4-5,7-17,20,25,28H,3,6,18-19,21-24H2,1-2H3,(H,40,41)
• InChIKey: BCVJYYWDYBQONX-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 60.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.75
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[3-[(3-ethyl-2-pyridinyl)amino]phenyl]piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one?

The IUPAC name of 3-[3-[4-[3-[(3-ethyl-2-pyridinyl)amino]phenyl]piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one (CID 142917451) is 3-[3-[4-[3-[(3-ethyl-2-pyridinyl)amino]phenyl]piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one.

What is the SMILES notation for 3-[3-[4-[3-[(3-ethyl-2-pyridinyl)amino]phenyl]piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one?

The canonical SMILES for 3-[3-[4-[3-[(3-ethyl-2-pyridinyl)amino]phenyl]piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one is CCc1cccnc1Nc1cccc(C2CCN(CCCN3C(=O)C(c4ccc(F)cc4)(c4ccc(F)cc4)N=C3C)CC2)c1.

What is the InChIKey of 3-[3-[4-[3-[(3-ethyl-2-pyridinyl)amino]phenyl]piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one?

The InChIKey is BCVJYYWDYBQONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F2N5O/c1-3-27-8-5-20-40-35(27)41-34-9-4-7-29(25-34)28-18-23-43(24-19-28)21-6-22-44-26(2)42-37(36(44)45,30-10-14-32(38)15-11-30)31-12-16-33(39)17-13-31/h4-5,7-17,20,25,28H,3,6,18-19,21-24H2,1-2H3,(H,40,41).

What are the key properties of 3-[3-[4-[3-[(3-ethyl-2-pyridinyl)amino]phenyl]piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one?

3-[3-[4-[3-[(3-ethyl-2-pyridinyl)amino]phenyl]piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one has a molecular weight of 607.75 g/mol, XLogP of 7.44, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[3-[(3-ethyl-2-pyridinyl)amino]phenyl]piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one is sourced from PubChem (CID 142917451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).