3-(3-fluorophenyl)-N-[2-[(1-methylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide

C26H24F4N4O2 — CID 178075349

About 3-(3-fluorophenyl)-N-[2-[(1-methylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide

3-(3-fluorophenyl)-N-[2-[(1-methylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide (PubChem CID 178075349) has the molecular formula C26H24F4N4O2 and a molecular weight of 500.50 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-N-[2-[(1-methylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide.

Molecular Properties

• Compound Name: 3-(3-fluorophenyl)-N-[2-[(1-methylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide
• PubChem CID: 178075349
• Molecular Formula: C26H24F4N4O2
• Molecular Weight: 500.50 g/mol
• Exact Mass: 500.18
• IUPAC Name: 3-(3-fluorophenyl)-N-[2-[(1-methylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide
• SMILES: CN1CCC(COc2ccc(-c3ncc(C(F)(F)F)[nH]3)cc2NC(=O)C#Cc2cccc(F)c2)CC1
• InChI: InChI=1S/C26H24F4N4O2/c1-34-11-9-18(10-12-34)16-36-22-7-6-19(25-31-15-23(33-25)26(28,29)30)14-21(22)32-24(35)8-5-17-3-2-4-20(27)13-17/h2-4,6-7,13-15,18H,9-12,16H2,1H3,(H,31,33)(H,32,35)
• InChIKey: NQRXBPSSZHNDSC-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 70.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.50
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-N-[2-[(1-methylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide?

The IUPAC name of 3-(3-fluorophenyl)-N-[2-[(1-methylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide (CID 178075349) is 3-(3-fluorophenyl)-N-[2-[(1-methylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide.

What is the SMILES notation for 3-(3-fluorophenyl)-N-[2-[(1-methylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide?

The canonical SMILES for 3-(3-fluorophenyl)-N-[2-[(1-methylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide is CN1CCC(COc2ccc(-c3ncc(C(F)(F)F)[nH]3)cc2NC(=O)C#Cc2cccc(F)c2)CC1.

What is the InChIKey of 3-(3-fluorophenyl)-N-[2-[(1-methylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide?

The InChIKey is NQRXBPSSZHNDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N4O2/c1-34-11-9-18(10-12-34)16-36-22-7-6-19(25-31-15-23(33-25)26(28,29)30)14-21(22)32-24(35)8-5-17-3-2-4-20(27)13-17/h2-4,6-7,13-15,18H,9-12,16H2,1H3,(H,31,33)(H,32,35).

What are the key properties of 3-(3-fluorophenyl)-N-[2-[(1-methylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide?

3-(3-fluorophenyl)-N-[2-[(1-methylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide has a molecular weight of 500.50 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-fluorophenyl)-N-[2-[(1-methylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide is sourced from PubChem (CID 178075349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).