2-[1-[3-(3,4-difluorophenoxy)propyl]-1-methylpyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide

C28H31F2N2O2+ — CID 50905308

IUPAC2-[1-[3-(3,4-difluorophenoxy)propyl]-1-methylpyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide
SMILESC[N+]1(CCCOc2ccc(F)c(F)c2)CCC(C(C(N)=O)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C28H30F2N2O2/c1-32(16-8-18-34-24-13-14-25(29)26(30)19-24)17-15-23(20-32)28(27(31)33,21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-7,9-14,19,23H,8,15-18,20H2,1H3,(H-,31,33)/p+1
InChIKeyNXGWPFXEDAGSMD-UHFFFAOYSA-O
MW465.56 g/mol
LogP4.67
Rot. Bonds9

About 2-[1-[3-(3,4-difluorophenoxy)propyl]-1-methylpyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide

2-[1-[3-(3,4-difluorophenoxy)propyl]-1-methylpyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide (PubChem CID 50905308) has the molecular formula C28H31F2N2O2+ and a molecular weight of 465.56 g/mol. Its IUPAC name is 2-[1-[3-(3,4-difluorophenoxy)propyl]-1-methylpyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide.

Molecular Properties

Compound Name2-[1-[3-(3,4-difluorophenoxy)propyl]-1-methylpyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide
PubChem CID50905308
Molecular FormulaC28H31F2N2O2+
Molecular Weight465.56 g/mol
Exact Mass465.23
IUPAC Name2-[1-[3-(3,4-difluorophenoxy)propyl]-1-methylpyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide
SMILESC[N+]1(CCCOc2ccc(F)c(F)c2)CCC(C(C(N)=O)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C28H30F2N2O2/c1-32(16-8-18-34-24-13-14-25(29)26(30)19-24)17-15-23(20-32)28(27(31)33,21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-7,9-14,19,23H,8,15-18,20H2,1H3,(H-,31,33)/p+1
InChIKeyNXGWPFXEDAGSMD-UHFFFAOYSA-O
XLogP4.67
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(3,4-difluorophenoxy)propyl]-1-methylpyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide?
The IUPAC name of 2-[1-[3-(3,4-difluorophenoxy)propyl]-1-methylpyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide (CID 50905308) is 2-[1-[3-(3,4-difluorophenoxy)propyl]-1-methylpyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide.
What is the SMILES notation for 2-[1-[3-(3,4-difluorophenoxy)propyl]-1-methylpyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide?
The canonical SMILES for 2-[1-[3-(3,4-difluorophenoxy)propyl]-1-methylpyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide is C[N+]1(CCCOc2ccc(F)c(F)c2)CCC(C(C(N)=O)(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 2-[1-[3-(3,4-difluorophenoxy)propyl]-1-methylpyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide?
The InChIKey is NXGWPFXEDAGSMD-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H30F2N2O2/c1-32(16-8-18-34-24-13-14-25(29)26(30)19-24)17-15-23(20-32)28(27(31)33,21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-7,9-14,19,23H,8,15-18,20H2,1H3,(H-,31,33)/p+1.
What are the key properties of 2-[1-[3-(3,4-difluorophenoxy)propyl]-1-methylpyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide?
2-[1-[3-(3,4-difluorophenoxy)propyl]-1-methylpyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide has a molecular weight of 465.56 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(3,4-difluorophenoxy)propyl]-1-methylpyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide is sourced from PubChem (CID 50905308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).