3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-3-propan-2-ylpyrrolidin-3-yl]propanal

C19H21F6NO2 — CID 57473823

IUPAC3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-3-propan-2-ylpyrrolidin-3-yl]propanal
SMILESCC(C)C1(CCC=O)CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C19H21F6NO2/c1-12(2)17(4-3-7-27)5-6-26(16(17)28)11-13-8-14(18(20,21)22)10-15(9-13)19(23,24)25/h7-10,12H,3-6,11H2,1-2H3
InChIKeyZCXYDZLWYWHQGV-UHFFFAOYSA-N
MW409.37 g/mol
LogP5.08
Rot. Bonds6

About 3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-3-propan-2-ylpyrrolidin-3-yl]propanal

3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-3-propan-2-ylpyrrolidin-3-yl]propanal (PubChem CID 57473823) has the molecular formula C19H21F6NO2 and a molecular weight of 409.37 g/mol. Its IUPAC name is 3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-3-propan-2-ylpyrrolidin-3-yl]propanal.

Molecular Properties

Compound Name3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-3-propan-2-ylpyrrolidin-3-yl]propanal
PubChem CID57473823
Molecular FormulaC19H21F6NO2
Molecular Weight409.37 g/mol
Exact Mass409.15
IUPAC Name3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-3-propan-2-ylpyrrolidin-3-yl]propanal
SMILESCC(C)C1(CCC=O)CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C19H21F6NO2/c1-12(2)17(4-3-7-27)5-6-26(16(17)28)11-13-8-14(18(20,21)22)10-15(9-13)19(23,24)25/h7-10,12H,3-6,11H2,1-2H3
InChIKeyZCXYDZLWYWHQGV-UHFFFAOYSA-N
XLogP5.08
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.37
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-3-propan-2-ylpyrrolidin-3-yl]propanal?
The IUPAC name of 3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-3-propan-2-ylpyrrolidin-3-yl]propanal (CID 57473823) is 3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-3-propan-2-ylpyrrolidin-3-yl]propanal.
What is the SMILES notation for 3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-3-propan-2-ylpyrrolidin-3-yl]propanal?
The canonical SMILES for 3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-3-propan-2-ylpyrrolidin-3-yl]propanal is CC(C)C1(CCC=O)CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-3-propan-2-ylpyrrolidin-3-yl]propanal?
The InChIKey is ZCXYDZLWYWHQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F6NO2/c1-12(2)17(4-3-7-27)5-6-26(16(17)28)11-13-8-14(18(20,21)22)10-15(9-13)19(23,24)25/h7-10,12H,3-6,11H2,1-2H3.
What are the key properties of 3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-3-propan-2-ylpyrrolidin-3-yl]propanal?
3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-3-propan-2-ylpyrrolidin-3-yl]propanal has a molecular weight of 409.37 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-3-propan-2-ylpyrrolidin-3-yl]propanal is sourced from PubChem (CID 57473823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).