1-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-en-1-one

C24H24F4N4O2 — CID 3252028

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

1-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 3252028) has the molecular formula C24H24F4N4O2 and a molecular weight of 476.47 g/mol. Its IUPAC name is 1-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-en-1-one
• PubChem CID: 3252028
• Molecular Formula: C24H24F4N4O2
• Molecular Weight: 476.47 g/mol
• Exact Mass: 476.18
• IUPAC Name: 1-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-en-1-one
• SMILES: Cc1noc(C)c1Cn1ccnc1C1CCN(C(=O)C=Cc2cc(C(F)(F)F)ccc2F)CC1
• InChI: InChI=1S/C24H24F4N4O2/c1-15-20(16(2)34-30-15)14-32-12-9-29-23(32)17-7-10-31(11-8-17)22(33)6-3-18-13-19(24(26,27)28)4-5-21(18)25/h3-6,9,12-13,17H,7-8,10-11,14H2,1-2H3
• InChIKey: PUMUEMORYMFKGD-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 64.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.47
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 3252028) is 1-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-en-1-one.

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

The canonical SMILES for 1-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-en-1-one is Cc1noc(C)c1Cn1ccnc1C1CCN(C(=O)C=Cc2cc(C(F)(F)F)ccc2F)CC1.

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

The InChIKey is PUMUEMORYMFKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N4O2/c1-15-20(16(2)34-30-15)14-32-12-9-29-23(32)17-7-10-31(11-8-17)22(33)6-3-18-13-19(24(26,27)28)4-5-21(18)25/h3-6,9,12-13,17H,7-8,10-11,14H2,1-2H3.

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

1-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 476.47 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 3252028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).