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

C24H22F6N2O4 — CID 87539760

IUPACbis[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl] oxalate
SMILESO=C(ON1CCC(c2ccc(C(F)(F)F)cc2)C1)C(=O)ON1CCC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C24H22F6N2O4/c25-23(26,27)19-5-1-15(2-6-19)17-9-11-31(13-17)35-21(33)22(34)36-32-12-10-18(14-32)16-3-7-20(8-4-16)24(28,29)30/h1-8,17-18H,9-14H2
InChIKeyHSCDIMWDMQVUQS-UHFFFAOYSA-N
MW516.44 g/mol
LogP4.92
Rot. Bonds4

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

bis[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl] oxalate (PubChem CID 87539760) has the molecular formula C24H22F6N2O4 and a molecular weight of 516.44 g/mol. Its IUPAC name is bis[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl] oxalate.

Molecular Properties

Compound Namebis[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl] oxalate
PubChem CID87539760
Molecular FormulaC24H22F6N2O4
Molecular Weight516.44 g/mol
Exact Mass516.15
IUPAC Namebis[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl] oxalate
SMILESO=C(ON1CCC(c2ccc(C(F)(F)F)cc2)C1)C(=O)ON1CCC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C24H22F6N2O4/c25-23(26,27)19-5-1-15(2-6-19)17-9-11-31(13-17)35-21(33)22(34)36-32-12-10-18(14-32)16-3-7-20(8-4-16)24(28,29)30/h1-8,17-18H,9-14H2
InChIKeyHSCDIMWDMQVUQS-UHFFFAOYSA-N
XLogP4.92
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.44
LogP ≤ 54.92
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

Bis[3-(4-fluorophenyl)pyrrolidin-1-yl] oxalate
CID 68687373
Bis[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] oxalate
CID 87287984
[(3S,4S)-4-(2,3-difluoro-4-phenylphenyl)-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate
CID 153326841
[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]pyrrolidin-1-yl] oxalate?
The IUPAC name of bis[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl] oxalate (CID 87539760) is bis[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl] oxalate.
What is the SMILES notation for bis[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl] oxalate?
The canonical SMILES for bis[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl] oxalate is O=C(ON1CCC(c2ccc(C(F)(F)F)cc2)C1)C(=O)ON1CCC(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of bis[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl] oxalate?
The InChIKey is HSCDIMWDMQVUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F6N2O4/c25-23(26,27)19-5-1-15(2-6-19)17-9-11-31(13-17)35-21(33)22(34)36-32-12-10-18(14-32)16-3-7-20(8-4-16)24(28,29)30/h1-8,17-18H,9-14H2.
What are the key properties of bis[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl] oxalate?
bis[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl] oxalate has a molecular weight of 516.44 g/mol, XLogP of 4.92, 4 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]pyrrolidin-1-yl] oxalate is sourced from PubChem (CID 87539760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).