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

C30H30ClF3N2O4 — CID 10281588

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

4-(2-chlorophenyl)-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 10281588) has the molecular formula C30H30ClF3N2O4 and a molecular weight of 575.03 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-(2-chlorophenyl)-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 10281588
• Molecular Formula: C30H30ClF3N2O4
• Molecular Weight: 575.03 g/mol
• Exact Mass: 574.18
• IUPAC Name: 4-(2-chlorophenyl)-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(-c4ccccc4Cl)cc3)cc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H29ClN2O2.C2HF3O2/c1-19(2)31-15-13-28(14-16-31)18-33-26-12-11-22(17-24(26)28)30-27(32)21-9-7-20(8-10-21)23-5-3-4-6-25(23)29;3-2(4,5)1(6)7/h3-12,17,19H,13-16,18H2,1-2H3,(H,30,32);(H,6,7)
• InChIKey: WBFSPFIEJDWVQC-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.03
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-(2-chlorophenyl)-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid (CID 10281588) is 4-(2-chlorophenyl)-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-(2-chlorophenyl)-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-(2-chlorophenyl)-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(-c4ccccc4Cl)cc3)cc12.O=C(O)C(F)(F)F.

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

The InChIKey is WBFSPFIEJDWVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O2.C2HF3O2/c1-19(2)31-15-13-28(14-16-31)18-33-26-12-11-22(17-24(26)28)30-27(32)21-9-7-20(8-10-21)23-5-3-4-6-25(23)29;3-2(4,5)1(6)7/h3-12,17,19H,13-16,18H2,1-2H3,(H,30,32);(H,6,7).

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

4-(2-chlorophenyl)-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 575.03 g/mol, XLogP of 7.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chlorophenyl)-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10281588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).