bis[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] oxalate

C26H26F6N2O4 — CID 87287984

IUPACbis[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] oxalate
SMILESO=C(ON1CCC(Cc2ccc(C(F)(F)F)cc2)C1)C(=O)ON1CCC(Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C26H26F6N2O4/c27-25(28,29)21-5-1-17(2-6-21)13-19-9-11-33(15-19)37-23(35)24(36)38-34-12-10-20(16-34)14-18-3-7-22(8-4-18)26(30,31)32/h1-8,19-20H,9-16H2
InChIKeyCAPSFRSRYJQZAN-UHFFFAOYSA-N
MW544.49 g/mol
LogP5.07
Rot. Bonds6

About bis[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] oxalate

bis[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] oxalate (PubChem CID 87287984) has the molecular formula C26H26F6N2O4 and a molecular weight of 544.49 g/mol. Its IUPAC name is bis[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] oxalate.

Molecular Properties

Compound Namebis[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] oxalate
PubChem CID87287984
Molecular FormulaC26H26F6N2O4
Molecular Weight544.49 g/mol
Exact Mass544.18
IUPAC Namebis[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] oxalate
SMILESO=C(ON1CCC(Cc2ccc(C(F)(F)F)cc2)C1)C(=O)ON1CCC(Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C26H26F6N2O4/c27-25(28,29)21-5-1-17(2-6-21)13-19-9-11-33(15-19)37-23(35)24(36)38-34-12-10-20(16-34)14-18-3-7-22(8-4-18)26(30,31)32/h1-8,19-20H,9-16H2
InChIKeyCAPSFRSRYJQZAN-UHFFFAOYSA-N
XLogP5.07
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.49
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[[4-(Trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] acetate
CID 67170982
Bis[3-(4-fluorophenyl)pyrrolidin-1-yl] oxalate
CID 68687373
Bis[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl] oxalate
CID 87539760
[3-[4-(Trifluoromethyl)phenyl]pyrrolidin-1-yl] 2,2,2-trifluoroacetate
CID 155273024
[3-[4-(1,1,1,2,3,3-Hexafluoropropan-2-yl)phenyl]pyrrolidin-1-yl] 2,2,2-trifluoroacetate
CID 174942887
Bis[3-(4-methylphenyl)pyrrolidin-1-yl] oxalate
CID 68683815

Frequently Asked Questions

What is the IUPAC name of bis[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] oxalate?
The IUPAC name of bis[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] oxalate (CID 87287984) is bis[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] oxalate.
What is the SMILES notation for bis[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] oxalate?
The canonical SMILES for bis[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] oxalate is O=C(ON1CCC(Cc2ccc(C(F)(F)F)cc2)C1)C(=O)ON1CCC(Cc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of bis[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] oxalate?
The InChIKey is CAPSFRSRYJQZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F6N2O4/c27-25(28,29)21-5-1-17(2-6-21)13-19-9-11-33(15-19)37-23(35)24(36)38-34-12-10-20(16-34)14-18-3-7-22(8-4-18)26(30,31)32/h1-8,19-20H,9-16H2.
What are the key properties of bis[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] oxalate?
bis[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] oxalate has a molecular weight of 544.49 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] oxalate is sourced from PubChem (CID 87287984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).