3-[(3S,4S)-1-methyl-5-oxo-4-[2-(2,3,4-trifluorophenyl)acetyl]pyrrolidin-3-yl]benzonitrile

C20H15F3N2O2 — CID 161017805

IUPAC3-[(3S,4S)-1-methyl-5-oxo-4-[2-(2,3,4-trifluorophenyl)acetyl]pyrrolidin-3-yl]benzonitrile
SMILESCN1C[C@H](c2cccc(C#N)c2)[C@@H](C(=O)Cc2ccc(F)c(F)c2F)C1=O
InChIInChI=1S/C20H15F3N2O2/c1-25-10-14(12-4-2-3-11(7-12)9-24)17(20(25)27)16(26)8-13-5-6-15(21)19(23)18(13)22/h2-7,14,17H,8,10H2,1H3/t14-,17+/m1/s1
InChIKeyTXYNBKJARZJHAJ-PBHICJAKSA-N
MW372.35 g/mol
LogP2.96
Rot. Bonds4

About 3-[(3S,4S)-1-methyl-5-oxo-4-[2-(2,3,4-trifluorophenyl)acetyl]pyrrolidin-3-yl]benzonitrile

3-[(3S,4S)-1-methyl-5-oxo-4-[2-(2,3,4-trifluorophenyl)acetyl]pyrrolidin-3-yl]benzonitrile (PubChem CID 161017805) has the molecular formula C20H15F3N2O2 and a molecular weight of 372.35 g/mol. Its IUPAC name is 3-[(3S,4S)-1-methyl-5-oxo-4-[2-(2,3,4-trifluorophenyl)acetyl]pyrrolidin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[(3S,4S)-1-methyl-5-oxo-4-[2-(2,3,4-trifluorophenyl)acetyl]pyrrolidin-3-yl]benzonitrile
PubChem CID161017805
Molecular FormulaC20H15F3N2O2
Molecular Weight372.35 g/mol
Exact Mass372.11
IUPAC Name3-[(3S,4S)-1-methyl-5-oxo-4-[2-(2,3,4-trifluorophenyl)acetyl]pyrrolidin-3-yl]benzonitrile
SMILESCN1C[C@H](c2cccc(C#N)c2)[C@@H](C(=O)Cc2ccc(F)c(F)c2F)C1=O
InChIInChI=1S/C20H15F3N2O2/c1-25-10-14(12-4-2-3-11(7-12)9-24)17(20(25)27)16(26)8-13-5-6-15(21)19(23)18(13)22/h2-7,14,17H,8,10H2,1H3/t14-,17+/m1/s1
InChIKeyTXYNBKJARZJHAJ-PBHICJAKSA-N
XLogP2.96
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3-[(3S,4S)-1-methyl-5-oxo-4-[2-(2,3,4-trifluorophenyl)acetyl]pyrrolidin-3-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S)-3-[2-(2,3-difluorophenyl)acetyl]-1-methyl-4-phenylpyrrolidin-2-one
CID 158173825
(3S,4S)-4-(4-cyanophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
CID 134416112
(3S,4S)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
CID 134416121
N-(2,3-difluorophenyl)-4-(3-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134411805
(3S,4S)-3-[2-(2-cyclopropylphenyl)acetyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 153062373
(3R,4S)-1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 46839570
methyl 1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylate
CID 18789537
(3R,4R)-N-(2,3-difluorophenyl)-4-(3-methoxy-5-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412693
(3S,4S)-4-[3-(difluoromethoxymethyl)phenyl]-1-methyl-N-(2-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 134411796
3-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-4-fluorobenzonitrile
CID 79411069
(3S,4S)-N-(2,3-difluorophenyl)-4-(4-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412202
(3S,4S)-1-methyl-N-(2-methylsulfanylphenyl)-2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
CID 134411782

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4S)-1-methyl-5-oxo-4-[2-(2,3,4-trifluorophenyl)acetyl]pyrrolidin-3-yl]benzonitrile?
The IUPAC name of 3-[(3S,4S)-1-methyl-5-oxo-4-[2-(2,3,4-trifluorophenyl)acetyl]pyrrolidin-3-yl]benzonitrile (CID 161017805) is 3-[(3S,4S)-1-methyl-5-oxo-4-[2-(2,3,4-trifluorophenyl)acetyl]pyrrolidin-3-yl]benzonitrile.
What is the SMILES notation for 3-[(3S,4S)-1-methyl-5-oxo-4-[2-(2,3,4-trifluorophenyl)acetyl]pyrrolidin-3-yl]benzonitrile?
The canonical SMILES for 3-[(3S,4S)-1-methyl-5-oxo-4-[2-(2,3,4-trifluorophenyl)acetyl]pyrrolidin-3-yl]benzonitrile is CN1C[C@H](c2cccc(C#N)c2)[C@@H](C(=O)Cc2ccc(F)c(F)c2F)C1=O.
What is the InChIKey of 3-[(3S,4S)-1-methyl-5-oxo-4-[2-(2,3,4-trifluorophenyl)acetyl]pyrrolidin-3-yl]benzonitrile?
The InChIKey is TXYNBKJARZJHAJ-PBHICJAKSA-N. The full InChI is InChI=1S/C20H15F3N2O2/c1-25-10-14(12-4-2-3-11(7-12)9-24)17(20(25)27)16(26)8-13-5-6-15(21)19(23)18(13)22/h2-7,14,17H,8,10H2,1H3/t14-,17+/m1/s1.
What are the key properties of 3-[(3S,4S)-1-methyl-5-oxo-4-[2-(2,3,4-trifluorophenyl)acetyl]pyrrolidin-3-yl]benzonitrile?
3-[(3S,4S)-1-methyl-5-oxo-4-[2-(2,3,4-trifluorophenyl)acetyl]pyrrolidin-3-yl]benzonitrile has a molecular weight of 372.35 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4S)-1-methyl-5-oxo-4-[2-(2,3,4-trifluorophenyl)acetyl]pyrrolidin-3-yl]benzonitrile is sourced from PubChem (CID 161017805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).