1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-one

C29H28F3N3O2 — CID 53325712

About 1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-one

1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 53325712) has the molecular formula C29H28F3N3O2 and a molecular weight of 507.56 g/mol. Its IUPAC name is 1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-one
• PubChem CID: 53325712
• Molecular Formula: C29H28F3N3O2
• Molecular Weight: 507.56 g/mol
• Exact Mass: 507.21
• IUPAC Name: 1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-one
• SMILES: Cc1ccc2nc(CN3CCN(C(=O)CC(c4ccccc4)c4ccc(C(F)(F)F)cc4)CC3)oc2c1
• InChI: InChI=1S/C29H28F3N3O2/c1-20-7-12-25-26(17-20)37-27(33-25)19-34-13-15-35(16-14-34)28(36)18-24(21-5-3-2-4-6-21)22-8-10-23(11-9-22)29(30,31)32/h2-12,17,24H,13-16,18-19H2,1H3
• InChIKey: HCTAEDPJANFPKU-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 49.58 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.56
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-one?

The IUPAC name of 1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-one (CID 53325712) is 1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-one.

What is the SMILES notation for 1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-one?

The canonical SMILES for 1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-one is Cc1ccc2nc(CN3CCN(C(=O)CC(c4ccccc4)c4ccc(C(F)(F)F)cc4)CC3)oc2c1.

What is the InChIKey of 1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-one?

The InChIKey is HCTAEDPJANFPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O2/c1-20-7-12-25-26(17-20)37-27(33-25)19-34-13-15-35(16-14-34)28(36)18-24(21-5-3-2-4-6-21)22-8-10-23(11-9-22)29(30,31)32/h2-12,17,24H,13-16,18-19H2,1H3.

What are the key properties of 1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-one?

1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 507.56 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 53325712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).