1-methylpyrrolidin-1-ium;[1-methyl-1-[3-[3-(trifluoromethyl)phenoxy]propyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;bis(2,2,2-trifluoroacetate)

C37H47F9N2O8 — CID 159426452

IUPAC1-methylpyrrolidin-1-ium;[1-methyl-1-[3-[3-(trifluoromethyl)phenoxy]propyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;bis(2,2,2-trifluoroacetate)
SMILESC[N+]1(CCCOc2cccc(C(F)(F)F)c2)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.C[NH+]1CCCC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H35F3NO4.C5H11N.2C2HF3O2/c1-32(16-8-18-35-24-14-7-13-23(19-24)28(29,30)31)17-15-25(20-32)36-26(33)27(34,22-11-5-6-12-22)21-9-3-2-4-10-21;1-6-4-2-3-5-6;2*3-2(4,5)1(6)7/h2-4,7,9-10,13-14,19,22,25,34H,5-6,8,11-12,15-18,20H2,1H3;2-5H2,1H3;2*(H,6,7)/q+1;;;/p-1
InChIKeyYFQLUWSYTITCDE-UHFFFAOYSA-M
MW818.77 g/mol
LogP3.21
Rot. Bonds9

About 1-methylpyrrolidin-1-ium;[1-methyl-1-[3-[3-(trifluoromethyl)phenoxy]propyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;bis(2,2,2-trifluoroacetate)

1-methylpyrrolidin-1-ium;[1-methyl-1-[3-[3-(trifluoromethyl)phenoxy]propyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;bis(2,2,2-trifluoroacetate) (PubChem CID 159426452) has the molecular formula C37H47F9N2O8 and a molecular weight of 818.77 g/mol. Its IUPAC name is 1-methylpyrrolidin-1-ium;[1-methyl-1-[3-[3-(trifluoromethyl)phenoxy]propyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name1-methylpyrrolidin-1-ium;[1-methyl-1-[3-[3-(trifluoromethyl)phenoxy]propyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;bis(2,2,2-trifluoroacetate)
PubChem CID159426452
Molecular FormulaC37H47F9N2O8
Molecular Weight818.77 g/mol
Exact Mass818.32
IUPAC Name1-methylpyrrolidin-1-ium;[1-methyl-1-[3-[3-(trifluoromethyl)phenoxy]propyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;bis(2,2,2-trifluoroacetate)
SMILESC[N+]1(CCCOc2cccc(C(F)(F)F)c2)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.C[NH+]1CCCC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H35F3NO4.C5H11N.2C2HF3O2/c1-32(16-8-18-35-24-14-7-13-23(19-24)28(29,30)31)17-15-25(20-32)36-26(33)27(34,22-11-5-6-12-22)21-9-3-2-4-10-21;1-6-4-2-3-5-6;2*3-2(4,5)1(6)7/h2-4,7,9-10,13-14,19,22,25,34H,5-6,8,11-12,15-18,20H2,1H3;2-5H2,1H3;2*(H,6,7)/q+1;;;/p-1
InChIKeyYFQLUWSYTITCDE-UHFFFAOYSA-M
XLogP3.21
TPSA140.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500818.77
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 1-methylpyrrolidin-1-ium;[1-methyl-1-[3-[3-(trifluoromethyl)phenoxy]propyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;bis(2,2,2-trifluoroacetate)?
The IUPAC name of 1-methylpyrrolidin-1-ium;[1-methyl-1-[3-[3-(trifluoromethyl)phenoxy]propyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;bis(2,2,2-trifluoroacetate) (CID 159426452) is 1-methylpyrrolidin-1-ium;[1-methyl-1-[3-[3-(trifluoromethyl)phenoxy]propyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for 1-methylpyrrolidin-1-ium;[1-methyl-1-[3-[3-(trifluoromethyl)phenoxy]propyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for 1-methylpyrrolidin-1-ium;[1-methyl-1-[3-[3-(trifluoromethyl)phenoxy]propyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;bis(2,2,2-trifluoroacetate) is C[N+]1(CCCOc2cccc(C(F)(F)F)c2)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.C[NH+]1CCCC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-methylpyrrolidin-1-ium;[1-methyl-1-[3-[3-(trifluoromethyl)phenoxy]propyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;bis(2,2,2-trifluoroacetate)?
The InChIKey is YFQLUWSYTITCDE-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H35F3NO4.C5H11N.2C2HF3O2/c1-32(16-8-18-35-24-14-7-13-23(19-24)28(29,30)31)17-15-25(20-32)36-26(33)27(34,22-11-5-6-12-22)21-9-3-2-4-10-21;1-6-4-2-3-5-6;2*3-2(4,5)1(6)7/h2-4,7,9-10,13-14,19,22,25,34H,5-6,8,11-12,15-18,20H2,1H3;2-5H2,1H3;2*(H,6,7)/q+1;;;/p-1.
What are the key properties of 1-methylpyrrolidin-1-ium;[1-methyl-1-[3-[3-(trifluoromethyl)phenoxy]propyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;bis(2,2,2-trifluoroacetate)?
1-methylpyrrolidin-1-ium;[1-methyl-1-[3-[3-(trifluoromethyl)phenoxy]propyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;bis(2,2,2-trifluoroacetate) has a molecular weight of 818.77 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyrrolidin-1-ium;[1-methyl-1-[3-[3-(trifluoromethyl)phenoxy]propyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 159426452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).