N-[2-[1-(2,3-dihydro-1-benzofuran-7-ylmethyl)piperidin-4-yl]ethyl]-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide

C29H36F3N3O3 — CID 162370351

About N-[2-[1-(2,3-dihydro-1-benzofuran-7-ylmethyl)piperidin-4-yl]ethyl]-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide

N-[2-[1-(2,3-dihydro-1-benzofuran-7-ylmethyl)piperidin-4-yl]ethyl]-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide (PubChem CID 162370351) has the molecular formula C29H36F3N3O3 and a molecular weight of 531.62 g/mol. Its IUPAC name is N-[2-[1-(2,3-dihydro-1-benzofuran-7-ylmethyl)piperidin-4-yl]ethyl]-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[1-(2,3-dihydro-1-benzofuran-7-ylmethyl)piperidin-4-yl]ethyl]-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
• PubChem CID: 162370351
• Molecular Formula: C29H36F3N3O3
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.27
• IUPAC Name: N-[2-[1-(2,3-dihydro-1-benzofuran-7-ylmethyl)piperidin-4-yl]ethyl]-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
• SMILES: O=C(NCCC1CCN(Cc2cccc3c2OCC3)CC1)C1CCN(c2ccc(OC(F)(F)F)cc2)CC1
• InChI: InChI=1S/C29H36F3N3O3/c30-29(31,32)38-26-6-4-25(5-7-26)35-17-11-23(12-18-35)28(36)33-14-8-21-9-15-34(16-10-21)20-24-3-1-2-22-13-19-37-27(22)24/h1-7,21,23H,8-20H2,(H,33,36)
• InChIKey: VGJGKIDPRUOKDB-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(2,3-dihydro-1-benzofuran-7-ylmethyl)piperidin-4-yl]ethyl]-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?

The IUPAC name of N-[2-[1-(2,3-dihydro-1-benzofuran-7-ylmethyl)piperidin-4-yl]ethyl]-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide (CID 162370351) is N-[2-[1-(2,3-dihydro-1-benzofuran-7-ylmethyl)piperidin-4-yl]ethyl]-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[2-[1-(2,3-dihydro-1-benzofuran-7-ylmethyl)piperidin-4-yl]ethyl]-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?

The canonical SMILES for N-[2-[1-(2,3-dihydro-1-benzofuran-7-ylmethyl)piperidin-4-yl]ethyl]-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide is O=C(NCCC1CCN(Cc2cccc3c2OCC3)CC1)C1CCN(c2ccc(OC(F)(F)F)cc2)CC1.

What is the InChIKey of N-[2-[1-(2,3-dihydro-1-benzofuran-7-ylmethyl)piperidin-4-yl]ethyl]-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?

The InChIKey is VGJGKIDPRUOKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N3O3/c30-29(31,32)38-26-6-4-25(5-7-26)35-17-11-23(12-18-35)28(36)33-14-8-21-9-15-34(16-10-21)20-24-3-1-2-22-13-19-37-27(22)24/h1-7,21,23H,8-20H2,(H,33,36).

What are the key properties of N-[2-[1-(2,3-dihydro-1-benzofuran-7-ylmethyl)piperidin-4-yl]ethyl]-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?

N-[2-[1-(2,3-dihydro-1-benzofuran-7-ylmethyl)piperidin-4-yl]ethyl]-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide has a molecular weight of 531.62 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-(2,3-dihydro-1-benzofuran-7-ylmethyl)piperidin-4-yl]ethyl]-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 162370351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).