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

C30H31F3N2O4 — CID 70183707

IUPAC3-phenyl-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCC2(CC1)COc1ccc(NC(=O)c3cccc(-c4ccccc4)c3)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C28H30N2O2.C2HF3O2/c1-20(2)30-15-13-28(14-16-30)19-32-26-12-11-24(18-25(26)28)29-27(31)23-10-6-9-22(17-23)21-7-4-3-5-8-21;3-2(4,5)1(6)7/h3-12,17-18,20H,13-16,19H2,1-2H3,(H,29,31);(H,6,7)
InChIKeyIILYFUOEFUJJPN-UHFFFAOYSA-N
MW540.58 g/mol
LogP6.37
Rot. Bonds4

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

3-phenyl-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 70183707) has the molecular formula C30H31F3N2O4 and a molecular weight of 540.58 g/mol. Its IUPAC name is 3-phenyl-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-phenyl-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID70183707
Molecular FormulaC30H31F3N2O4
Molecular Weight540.58 g/mol
Exact Mass540.22
IUPAC Name3-phenyl-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCC2(CC1)COc1ccc(NC(=O)c3cccc(-c4ccccc4)c3)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C28H30N2O2.C2HF3O2/c1-20(2)30-15-13-28(14-16-30)19-32-26-12-11-24(18-25(26)28)29-27(31)23-10-6-9-22(17-23)21-7-4-3-5-8-21;3-2(4,5)1(6)7/h3-12,17-18,20H,13-16,19H2,1-2H3,(H,29,31);(H,6,7)
InChIKeyIILYFUOEFUJJPN-UHFFFAOYSA-N
XLogP6.37
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.58
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-phenyl-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid (CID 70183707) is 3-phenyl-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 3-phenyl-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-phenyl-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)c3cccc(-c4ccccc4)c3)cc12.O=C(O)C(F)(F)F.
What is the InChIKey of 3-phenyl-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is IILYFUOEFUJJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2.C2HF3O2/c1-20(2)30-15-13-28(14-16-30)19-32-26-12-11-24(18-25(26)28)29-27(31)23-10-6-9-22(17-23)21-7-4-3-5-8-21;3-2(4,5)1(6)7/h3-12,17-18,20H,13-16,19H2,1-2H3,(H,29,31);(H,6,7).
What are the key properties of 3-phenyl-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid?
3-phenyl-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 540.58 g/mol, XLogP of 6.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70183707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).