4-(4-hydroxyphenyl)-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid

C30H31F3N2O5 — CID 10187705

About 4-(4-hydroxyphenyl)-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid

4-(4-hydroxyphenyl)-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 10187705) has the molecular formula C30H31F3N2O5 and a molecular weight of 556.58 g/mol. Its IUPAC name is 4-(4-hydroxyphenyl)-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-(4-hydroxyphenyl)-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 10187705
• Molecular Formula: C30H31F3N2O5
• Molecular Weight: 556.58 g/mol
• Exact Mass: 556.22
• IUPAC Name: 4-(4-hydroxyphenyl)-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)N1CCC2(CC1)COc1ccc(NC(=O)c3ccc(-c4ccc(O)cc4)cc3)cc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H30N2O3.C2HF3O2/c1-19(2)30-15-13-28(14-16-30)18-33-26-12-9-23(17-25(26)28)29-27(32)22-5-3-20(4-6-22)21-7-10-24(31)11-8-21;3-2(4,5)1(6)7/h3-12,17,19,31H,13-16,18H2,1-2H3,(H,29,32);(H,6,7)
• InChIKey: HRLMVTULAKEAEZ-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.58
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyphenyl)-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-(4-hydroxyphenyl)-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid (CID 10187705) is 4-(4-hydroxyphenyl)-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-(4-hydroxyphenyl)-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-(4-hydroxyphenyl)-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid is CC(C)N1CCC2(CC1)COc1ccc(NC(=O)c3ccc(-c4ccc(O)cc4)cc3)cc12.O=C(O)C(F)(F)F.

What is the InChIKey of 4-(4-hydroxyphenyl)-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is HRLMVTULAKEAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3.C2HF3O2/c1-19(2)30-15-13-28(14-16-30)18-33-26-12-9-23(17-25(26)28)29-27(32)22-5-3-20(4-6-22)21-7-10-24(31)11-8-21;3-2(4,5)1(6)7/h3-12,17,19,31H,13-16,18H2,1-2H3,(H,29,32);(H,6,7).

What are the key properties of 4-(4-hydroxyphenyl)-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid?

4-(4-hydroxyphenyl)-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 556.58 g/mol, XLogP of 6.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-hydroxyphenyl)-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10187705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).