N-[1-[3-[(3-oxo-2-propan-2-ylidene-1-benzofuran-4-yl)oxy]propyl]piperidin-4-yl]-4-(trifluoromethyl)benzamide

C27H29F3N2O4 — CID 141006320

About N-[1-[3-[(3-oxo-2-propan-2-ylidene-1-benzofuran-4-yl)oxy]propyl]piperidin-4-yl]-4-(trifluoromethyl)benzamide

N-[1-[3-[(3-oxo-2-propan-2-ylidene-1-benzofuran-4-yl)oxy]propyl]piperidin-4-yl]-4-(trifluoromethyl)benzamide (PubChem CID 141006320) has the molecular formula C27H29F3N2O4 and a molecular weight of 502.53 g/mol. Its IUPAC name is N-[1-[3-[(3-oxo-2-propan-2-ylidene-1-benzofuran-4-yl)oxy]propyl]piperidin-4-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[1-[3-[(3-oxo-2-propan-2-ylidene-1-benzofuran-4-yl)oxy]propyl]piperidin-4-yl]-4-(trifluoromethyl)benzamide
• PubChem CID: 141006320
• Molecular Formula: C27H29F3N2O4
• Molecular Weight: 502.53 g/mol
• Exact Mass: 502.21
• IUPAC Name: N-[1-[3-[(3-oxo-2-propan-2-ylidene-1-benzofuran-4-yl)oxy]propyl]piperidin-4-yl]-4-(trifluoromethyl)benzamide
• SMILES: CC(C)=C1Oc2cccc(OCCCN3CCC(NC(=O)c4ccc(C(F)(F)F)cc4)CC3)c2C1=O
• InChI: InChI=1S/C27H29F3N2O4/c1-17(2)25-24(33)23-21(5-3-6-22(23)36-25)35-16-4-13-32-14-11-20(12-15-32)31-26(34)18-7-9-19(10-8-18)27(28,29)30/h3,5-10,20H,4,11-16H2,1-2H3,(H,31,34)
• InChIKey: FBQGHXDNESQCMX-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 N-[1-[3-[(3-oxo-2-propan-2-ylidene-1-benzofuran-4-yl)oxy]propyl]piperidin-4-yl]-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[1-[3-[(3-oxo-2-propan-2-ylidene-1-benzofuran-4-yl)oxy]propyl]piperidin-4-yl]-4-(trifluoromethyl)benzamide (CID 141006320) is N-[1-[3-[(3-oxo-2-propan-2-ylidene-1-benzofuran-4-yl)oxy]propyl]piperidin-4-yl]-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[1-[3-[(3-oxo-2-propan-2-ylidene-1-benzofuran-4-yl)oxy]propyl]piperidin-4-yl]-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[1-[3-[(3-oxo-2-propan-2-ylidene-1-benzofuran-4-yl)oxy]propyl]piperidin-4-yl]-4-(trifluoromethyl)benzamide is CC(C)=C1Oc2cccc(OCCCN3CCC(NC(=O)c4ccc(C(F)(F)F)cc4)CC3)c2C1=O.

What is the InChIKey of N-[1-[3-[(3-oxo-2-propan-2-ylidene-1-benzofuran-4-yl)oxy]propyl]piperidin-4-yl]-4-(trifluoromethyl)benzamide?

The InChIKey is FBQGHXDNESQCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O4/c1-17(2)25-24(33)23-21(5-3-6-22(23)36-25)35-16-4-13-32-14-11-20(12-15-32)31-26(34)18-7-9-19(10-8-18)27(28,29)30/h3,5-10,20H,4,11-16H2,1-2H3,(H,31,34).

What are the key properties of N-[1-[3-[(3-oxo-2-propan-2-ylidene-1-benzofuran-4-yl)oxy]propyl]piperidin-4-yl]-4-(trifluoromethyl)benzamide?

N-[1-[3-[(3-oxo-2-propan-2-ylidene-1-benzofuran-4-yl)oxy]propyl]piperidin-4-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 502.53 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[(3-oxo-2-propan-2-ylidene-1-benzofuran-4-yl)oxy]propyl]piperidin-4-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 141006320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).