1-[4-(dimethylamino)phenyl]-2-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]ethanone

C30H38FN3O2 — CID 146783571

About 1-[4-(dimethylamino)phenyl]-2-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]ethanone

1-[4-(dimethylamino)phenyl]-2-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]ethanone (PubChem CID 146783571) has the molecular formula C30H38FN3O2 and a molecular weight of 491.65 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-2-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(dimethylamino)phenyl]-2-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]ethanone
• PubChem CID: 146783571
• Molecular Formula: C30H38FN3O2
• Molecular Weight: 491.65 g/mol
• Exact Mass: 491.29
• IUPAC Name: 1-[4-(dimethylamino)phenyl]-2-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]ethanone
• SMILES: CN(C)c1ccc(C(=O)CC2CCC(CCN3CCC(c4noc5cc(F)ccc45)CC3)CC2)cc1
• InChI: InChI=1S/C30H38FN3O2/c1-33(2)26-10-7-23(8-11-26)28(35)19-22-5-3-21(4-6-22)13-16-34-17-14-24(15-18-34)30-27-12-9-25(31)20-29(27)36-32-30/h7-12,20-22,24H,3-6,13-19H2,1-2H3
• InChIKey: RUDKEBQVCJDIAQ-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 49.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.65
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-2-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]ethanone?

The IUPAC name of 1-[4-(dimethylamino)phenyl]-2-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]ethanone (CID 146783571) is 1-[4-(dimethylamino)phenyl]-2-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]ethanone.

What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-2-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]ethanone?

The canonical SMILES for 1-[4-(dimethylamino)phenyl]-2-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]ethanone is CN(C)c1ccc(C(=O)CC2CCC(CCN3CCC(c4noc5cc(F)ccc45)CC3)CC2)cc1.

What is the InChIKey of 1-[4-(dimethylamino)phenyl]-2-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]ethanone?

The InChIKey is RUDKEBQVCJDIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN3O2/c1-33(2)26-10-7-23(8-11-26)28(35)19-22-5-3-21(4-6-22)13-16-34-17-14-24(15-18-34)30-27-12-9-25(31)20-29(27)36-32-30/h7-12,20-22,24H,3-6,13-19H2,1-2H3.

What are the key properties of 1-[4-(dimethylamino)phenyl]-2-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]ethanone?

1-[4-(dimethylamino)phenyl]-2-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]ethanone has a molecular weight of 491.65 g/mol, XLogP of 6.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(dimethylamino)phenyl]-2-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]ethanone is sourced from PubChem (CID 146783571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).