(2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

C21H21F3N4O3 — CID 46916433

IUPAC(2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccc(C(F)(F)F)cc3C2)C(=O)N1
InChIInChI=1S/C21H21F3N4O3/c22-21(23,24)15-4-3-12-10-27(11-14(12)6-15)18(29)8-13-7-17(26-19(13)30)20(31)28-5-1-2-16(28)9-25/h3-4,6,13,16-17H,1-2,5,7-8,10-11H2,(H,26,30)/t13-,16-,17-/m0/s1
InChIKeyAGDIQXJJZSTMQS-JQFCIGGWSA-N
MW434.42 g/mol
LogP1.96
Rot. Bonds3

About (2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 46916433) has the molecular formula C21H21F3N4O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is (2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID46916433
Molecular FormulaC21H21F3N4O3
Molecular Weight434.42 g/mol
Exact Mass434.16
IUPAC Name(2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccc(C(F)(F)F)cc3C2)C(=O)N1
InChIInChI=1S/C21H21F3N4O3/c22-21(23,24)15-4-3-12-10-27(11-14(12)6-15)18(29)8-13-7-17(26-19(13)30)20(31)28-5-1-2-16(28)9-25/h3-4,6,13,16-17H,1-2,5,7-8,10-11H2,(H,26,30)/t13-,16-,17-/m0/s1
InChIKeyAGDIQXJJZSTMQS-JQFCIGGWSA-N
XLogP1.96
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 46916433) is (2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccc(C(F)(F)F)cc3C2)C(=O)N1.
What is the InChIKey of (2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is AGDIQXJJZSTMQS-JQFCIGGWSA-N. The full InChI is InChI=1S/C21H21F3N4O3/c22-21(23,24)15-4-3-12-10-27(11-14(12)6-15)18(29)8-13-7-17(26-19(13)30)20(31)28-5-1-2-16(28)9-25/h3-4,6,13,16-17H,1-2,5,7-8,10-11H2,(H,26,30)/t13-,16-,17-/m0/s1.
What are the key properties of (2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 434.42 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 46916433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).