3-[1-[6-(6-fluoro-2,4-dimethyl-3-pyridinyl)-6-oxohexan-2-yl]piperidin-4-yl]-1-(oxan-4-ylmethyl)-4-phenylimidazolidin-2-one

C33H45FN4O3 — CID 59590645

About 3-[1-[6-(6-fluoro-2,4-dimethyl-3-pyridinyl)-6-oxohexan-2-yl]piperidin-4-yl]-1-(oxan-4-ylmethyl)-4-phenylimidazolidin-2-one

3-[1-[6-(6-fluoro-2,4-dimethyl-3-pyridinyl)-6-oxohexan-2-yl]piperidin-4-yl]-1-(oxan-4-ylmethyl)-4-phenylimidazolidin-2-one (PubChem CID 59590645) has the molecular formula C33H45FN4O3 and a molecular weight of 564.75 g/mol. Its IUPAC name is 3-[1-[6-(6-fluoro-2,4-dimethyl-3-pyridinyl)-6-oxohexan-2-yl]piperidin-4-yl]-1-(oxan-4-ylmethyl)-4-phenylimidazolidin-2-one.

Molecular Properties

• Compound Name: 3-[1-[6-(6-fluoro-2,4-dimethyl-3-pyridinyl)-6-oxohexan-2-yl]piperidin-4-yl]-1-(oxan-4-ylmethyl)-4-phenylimidazolidin-2-one
• PubChem CID: 59590645
• Molecular Formula: C33H45FN4O3
• Molecular Weight: 564.75 g/mol
• Exact Mass: 564.35
• IUPAC Name: 3-[1-[6-(6-fluoro-2,4-dimethyl-3-pyridinyl)-6-oxohexan-2-yl]piperidin-4-yl]-1-(oxan-4-ylmethyl)-4-phenylimidazolidin-2-one
• SMILES: Cc1cc(F)nc(C)c1C(=O)CCCC(C)N1CCC(N2C(=O)N(CC3CCOCC3)CC2c2ccccc2)CC1
• InChI: InChI=1S/C33H45FN4O3/c1-23-20-31(34)35-25(3)32(23)30(39)11-7-8-24(2)36-16-12-28(13-17-36)38-29(27-9-5-4-6-10-27)22-37(33(38)40)21-26-14-18-41-19-15-26/h4-6,9-10,20,24,26,28-29H,7-8,11-19,21-22H2,1-3H3
• InChIKey: XPUJVYKVKCADAJ-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 65.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.75
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-(6-fluoro-2,4-dimethyl-3-pyridinyl)-6-oxohexan-2-yl]piperidin-4-yl]-1-(oxan-4-ylmethyl)-4-phenylimidazolidin-2-one?

The IUPAC name of 3-[1-[6-(6-fluoro-2,4-dimethyl-3-pyridinyl)-6-oxohexan-2-yl]piperidin-4-yl]-1-(oxan-4-ylmethyl)-4-phenylimidazolidin-2-one (CID 59590645) is 3-[1-[6-(6-fluoro-2,4-dimethyl-3-pyridinyl)-6-oxohexan-2-yl]piperidin-4-yl]-1-(oxan-4-ylmethyl)-4-phenylimidazolidin-2-one.

What is the SMILES notation for 3-[1-[6-(6-fluoro-2,4-dimethyl-3-pyridinyl)-6-oxohexan-2-yl]piperidin-4-yl]-1-(oxan-4-ylmethyl)-4-phenylimidazolidin-2-one?

The canonical SMILES for 3-[1-[6-(6-fluoro-2,4-dimethyl-3-pyridinyl)-6-oxohexan-2-yl]piperidin-4-yl]-1-(oxan-4-ylmethyl)-4-phenylimidazolidin-2-one is Cc1cc(F)nc(C)c1C(=O)CCCC(C)N1CCC(N2C(=O)N(CC3CCOCC3)CC2c2ccccc2)CC1.

What is the InChIKey of 3-[1-[6-(6-fluoro-2,4-dimethyl-3-pyridinyl)-6-oxohexan-2-yl]piperidin-4-yl]-1-(oxan-4-ylmethyl)-4-phenylimidazolidin-2-one?

The InChIKey is XPUJVYKVKCADAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45FN4O3/c1-23-20-31(34)35-25(3)32(23)30(39)11-7-8-24(2)36-16-12-28(13-17-36)38-29(27-9-5-4-6-10-27)22-37(33(38)40)21-26-14-18-41-19-15-26/h4-6,9-10,20,24,26,28-29H,7-8,11-19,21-22H2,1-3H3.

What are the key properties of 3-[1-[6-(6-fluoro-2,4-dimethyl-3-pyridinyl)-6-oxohexan-2-yl]piperidin-4-yl]-1-(oxan-4-ylmethyl)-4-phenylimidazolidin-2-one?

3-[1-[6-(6-fluoro-2,4-dimethyl-3-pyridinyl)-6-oxohexan-2-yl]piperidin-4-yl]-1-(oxan-4-ylmethyl)-4-phenylimidazolidin-2-one has a molecular weight of 564.75 g/mol, XLogP of 5.95, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[6-(6-fluoro-2,4-dimethyl-3-pyridinyl)-6-oxohexan-2-yl]piperidin-4-yl]-1-(oxan-4-ylmethyl)-4-phenylimidazolidin-2-one is sourced from PubChem (CID 59590645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).