1-[(5-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol

C29H30F3NO4 — CID 22628406

About 1-[(5-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol

1-[(5-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol (PubChem CID 22628406) has the molecular formula C29H30F3NO4 and a molecular weight of 513.56 g/mol. Its IUPAC name is 1-[(5-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[(5-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol
• PubChem CID: 22628406
• Molecular Formula: C29H30F3NO4
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.21
• IUPAC Name: 1-[(5-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol
• SMILES: OC1(Cc2ccc(OC(F)(F)F)cc2)CCN(CC2Cc3cc(OCc4ccccc4)ccc3O2)CC1
• InChI: InChI=1S/C29H30F3NO4/c30-29(31,32)37-24-8-6-21(7-9-24)18-28(34)12-14-33(15-13-28)19-26-17-23-16-25(10-11-27(23)36-26)35-20-22-4-2-1-3-5-22/h1-11,16,26,34H,12-15,17-20H2
• InChIKey: FGNKQVWEPVSGGK-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 51.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(5-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol?

The IUPAC name of 1-[(5-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol (CID 22628406) is 1-[(5-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol.

What is the SMILES notation for 1-[(5-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol?

The canonical SMILES for 1-[(5-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol is OC1(Cc2ccc(OC(F)(F)F)cc2)CCN(CC2Cc3cc(OCc4ccccc4)ccc3O2)CC1.

What is the InChIKey of 1-[(5-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol?

The InChIKey is FGNKQVWEPVSGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3NO4/c30-29(31,32)37-24-8-6-21(7-9-24)18-28(34)12-14-33(15-13-28)19-26-17-23-16-25(10-11-27(23)36-26)35-20-22-4-2-1-3-5-22/h1-11,16,26,34H,12-15,17-20H2.

What are the key properties of 1-[(5-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol?

1-[(5-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol has a molecular weight of 513.56 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol is sourced from PubChem (CID 22628406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).