3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one

C29H31F4N3O2 — CID 3252029

About 3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one

3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 3252029) has the molecular formula C29H31F4N3O2 and a molecular weight of 529.58 g/mol. Its IUPAC name is 3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 3252029
• Molecular Formula: C29H31F4N3O2
• Molecular Weight: 529.58 g/mol
• Exact Mass: 529.24
• IUPAC Name: 3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: O=C(C=Cc1cc(C(F)(F)F)ccc1F)N1CCC(c2nccn2CCCCOCc2ccccc2)CC1
• InChI: InChI=1S/C29H31F4N3O2/c30-26-10-9-25(29(31,32)33)20-24(26)8-11-27(37)35-16-12-23(13-17-35)28-34-14-18-36(28)15-4-5-19-38-21-22-6-2-1-3-7-22/h1-3,6-11,14,18,20,23H,4-5,12-13,15-17,19,21H2
• InChIKey: ZZBZFDPNJWKZBV-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.58
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one (CID 3252029) is 3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one is O=C(C=Cc1cc(C(F)(F)F)ccc1F)N1CCC(c2nccn2CCCCOCc2ccccc2)CC1.

What is the InChIKey of 3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is ZZBZFDPNJWKZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4N3O2/c30-26-10-9-25(29(31,32)33)20-24(26)8-11-27(37)35-16-12-23(13-17-35)28-34-14-18-36(28)15-4-5-19-38-21-22-6-2-1-3-7-22/h1-3,6-11,14,18,20,23H,4-5,12-13,15-17,19,21H2.

What are the key properties of 3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one?

3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 529.58 g/mol, XLogP of 6.46, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 3252029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).