Skip to content

(2S)-1-[(2S,5R)-5-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid

C18H20F3N3O3 — CID 11703662

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2S)-1-[(2S,5R)-5-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](c2ccccc2)N1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N3O.C2HF3O2/c17-11-13-7-4-10-19(13)16(20)15-9-8-14(18-15)12-5-2-1-3-6-12;3-2(4,5)1(6)7/h1-3,5-6,13-15,18H,4,7-10H2;(H,6,7)/t13-,14+,15-;/m0./s1
InChIKeyYAEIZSKBGOHPNW-HWKASLJMSA-N
MW383.37 g/mol
LogP2.63
Rot. Bonds2

About (2S)-1-[(2S,5R)-5-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid

(2S)-1-[(2S,5R)-5-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 11703662) has the molecular formula C18H20F3N3O3 and a molecular weight of 383.37 g/mol. Its IUPAC name is (2S)-1-[(2S,5R)-5-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-1-[(2S,5R)-5-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID11703662
Molecular FormulaC18H20F3N3O3
Molecular Weight383.37 g/mol
Exact Mass383.15
IUPAC Name(2S)-1-[(2S,5R)-5-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](c2ccccc2)N1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N3O.C2HF3O2/c17-11-13-7-4-10-19(13)16(20)15-9-8-14(18-15)12-5-2-1-3-6-12;3-2(4,5)1(6)7/h1-3,5-6,13-15,18H,4,7-10H2;(H,6,7)/t13-,14+,15-;/m0./s1
InChIKeyYAEIZSKBGOHPNW-HWKASLJMSA-N
XLogP2.63
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(2S,5R)-5-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,5R)-5-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-1-[(2S,5R)-5-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid (CID 11703662) is (2S)-1-[(2S,5R)-5-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-1-[(2S,5R)-5-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-1-[(2S,5R)-5-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid is N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](c2ccccc2)N1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-1-[(2S,5R)-5-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is YAEIZSKBGOHPNW-HWKASLJMSA-N. The full InChI is InChI=1S/C16H19N3O.C2HF3O2/c17-11-13-7-4-10-19(13)16(20)15-9-8-14(18-15)12-5-2-1-3-6-12;3-2(4,5)1(6)7/h1-3,5-6,13-15,18H,4,7-10H2;(H,6,7)/t13-,14+,15-;/m0./s1.
What are the key properties of (2S)-1-[(2S,5R)-5-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
(2S)-1-[(2S,5R)-5-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 383.37 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,5R)-5-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11703662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.