N-[3-(4,5-difluoro-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-2,2-diphenylacetamide

C30H32F2N2O2 — CID 58685186

IUPACN-[3-(4,5-difluoro-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-2,2-diphenylacetamide
SMILESCc1cc2c(c(F)c1F)C1(CCN(CCCNC(=O)C(c3ccccc3)c3ccccc3)CC1)OC2
InChIInChI=1S/C30H32F2N2O2/c1-21-19-24-20-36-30(26(24)28(32)27(21)31)13-17-34(18-14-30)16-8-15-33-29(35)25(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-7,9-12,19,25H,8,13-18,20H2,1H3,(H,33,35)
InChIKeyMMHVWURIABPEME-UHFFFAOYSA-N
MW490.59 g/mol
LogP5.43
Rot. Bonds7

About N-[3-(4,5-difluoro-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-2,2-diphenylacetamide

N-[3-(4,5-difluoro-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-2,2-diphenylacetamide (PubChem CID 58685186) has the molecular formula C30H32F2N2O2 and a molecular weight of 490.59 g/mol. Its IUPAC name is N-[3-(4,5-difluoro-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[3-(4,5-difluoro-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-2,2-diphenylacetamide
PubChem CID58685186
Molecular FormulaC30H32F2N2O2
Molecular Weight490.59 g/mol
Exact Mass490.24
IUPAC NameN-[3-(4,5-difluoro-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-2,2-diphenylacetamide
SMILESCc1cc2c(c(F)c1F)C1(CCN(CCCNC(=O)C(c3ccccc3)c3ccccc3)CC1)OC2
InChIInChI=1S/C30H32F2N2O2/c1-21-19-24-20-36-30(26(24)28(32)27(21)31)13-17-34(18-14-30)16-8-15-33-29(35)25(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-7,9-12,19,25H,8,13-18,20H2,1H3,(H,33,35)
InChIKeyMMHVWURIABPEME-UHFFFAOYSA-N
XLogP5.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4,5-difluoro-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-2,2-diphenylacetamide?
The IUPAC name of N-[3-(4,5-difluoro-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-2,2-diphenylacetamide (CID 58685186) is N-[3-(4,5-difluoro-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-2,2-diphenylacetamide.
What is the SMILES notation for N-[3-(4,5-difluoro-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-2,2-diphenylacetamide?
The canonical SMILES for N-[3-(4,5-difluoro-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-2,2-diphenylacetamide is Cc1cc2c(c(F)c1F)C1(CCN(CCCNC(=O)C(c3ccccc3)c3ccccc3)CC1)OC2.
What is the InChIKey of N-[3-(4,5-difluoro-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-2,2-diphenylacetamide?
The InChIKey is MMHVWURIABPEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N2O2/c1-21-19-24-20-36-30(26(24)28(32)27(21)31)13-17-34(18-14-30)16-8-15-33-29(35)25(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-7,9-12,19,25H,8,13-18,20H2,1H3,(H,33,35).
What are the key properties of N-[3-(4,5-difluoro-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-2,2-diphenylacetamide?
N-[3-(4,5-difluoro-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-2,2-diphenylacetamide has a molecular weight of 490.59 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,5-difluoro-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-2,2-diphenylacetamide is sourced from PubChem (CID 58685186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).