2-[1-benzyl-2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetaldehyde

C21H20F3NO2 — CID 18333230

IUPAC2-[1-benzyl-2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetaldehyde
SMILESO=CCC1(Cc2ccc(C(F)(F)F)cc2)CCN(Cc2ccccc2)C1=O
InChIInChI=1S/C21H20F3NO2/c22-21(23,24)18-8-6-16(7-9-18)14-20(11-13-26)10-12-25(19(20)27)15-17-4-2-1-3-5-17/h1-9,13H,10-12,14-15H2
InChIKeyORMVVSKWVLJWNF-UHFFFAOYSA-N
MW375.39 g/mol
LogP4.26
Rot. Bonds6

About 2-[1-benzyl-2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetaldehyde

2-[1-benzyl-2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetaldehyde (PubChem CID 18333230) has the molecular formula C21H20F3NO2 and a molecular weight of 375.39 g/mol. Its IUPAC name is 2-[1-benzyl-2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[1-benzyl-2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetaldehyde
PubChem CID18333230
Molecular FormulaC21H20F3NO2
Molecular Weight375.39 g/mol
Exact Mass375.14
IUPAC Name2-[1-benzyl-2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetaldehyde
SMILESO=CCC1(Cc2ccc(C(F)(F)F)cc2)CCN(Cc2ccccc2)C1=O
InChIInChI=1S/C21H20F3NO2/c22-21(23,24)18-8-6-16(7-9-18)14-20(11-13-26)10-12-25(19(20)27)15-17-4-2-1-3-5-17/h1-9,13H,10-12,14-15H2
InChIKeyORMVVSKWVLJWNF-UHFFFAOYSA-N
XLogP4.26
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylic acid
CID 134459884
3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 63602482
(3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylic acid
CID 118570434
3-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
CID 174335232
N-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-4-yl]formamide
CID 155732756
tert-butyl 1,3-dibenzyl-2-oxopyrrolidine-3-carboxylate
CID 142723670
4-benzyl-8b-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole
CID 162546062
(3S)-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]thian-4-one
CID 134938900
1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-2,5-dione
CID 64883374
1-benzyl-3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]urea
CID 42572867
tert-butyl (3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 101479674
1-[(E)-3-phenylprop-2-enyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 1067952

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetaldehyde?
The IUPAC name of 2-[1-benzyl-2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetaldehyde (CID 18333230) is 2-[1-benzyl-2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetaldehyde.
What is the SMILES notation for 2-[1-benzyl-2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetaldehyde?
The canonical SMILES for 2-[1-benzyl-2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetaldehyde is O=CCC1(Cc2ccc(C(F)(F)F)cc2)CCN(Cc2ccccc2)C1=O.
What is the InChIKey of 2-[1-benzyl-2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetaldehyde?
The InChIKey is ORMVVSKWVLJWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO2/c22-21(23,24)18-8-6-16(7-9-18)14-20(11-13-26)10-12-25(19(20)27)15-17-4-2-1-3-5-17/h1-9,13H,10-12,14-15H2.
What are the key properties of 2-[1-benzyl-2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetaldehyde?
2-[1-benzyl-2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetaldehyde has a molecular weight of 375.39 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetaldehyde is sourced from PubChem (CID 18333230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).