(2S)-1-[4,4,4-trifluoro-3-(1-phenyldithian-1-yl)butanoyl]pyrrolidine-2-carboxylic acid

C19H24F3NO3S2 — CID 70571177

IUPAC(2S)-1-[4,4,4-trifluoro-3-(1-phenyldithian-1-yl)butanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)CC(C(F)(F)F)S1(c2ccccc2)CCCCS1
InChIInChI=1S/C19H24F3NO3S2/c20-19(21,22)16(13-17(24)23-10-6-9-15(23)18(25)26)28(12-5-4-11-27-28)14-7-2-1-3-8-14/h1-3,7-8,15-16H,4-6,9-13H2,(H,25,26)/t15-,16?/m0/s1
InChIKeyGNZKIDYXTKMTGN-VYRBHSGPSA-N
MW435.53 g/mol
LogP4.69
Rot. Bonds5

About (2S)-1-[4,4,4-trifluoro-3-(1-phenyldithian-1-yl)butanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[4,4,4-trifluoro-3-(1-phenyldithian-1-yl)butanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 70571177) has the molecular formula C19H24F3NO3S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is (2S)-1-[4,4,4-trifluoro-3-(1-phenyldithian-1-yl)butanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4,4,4-trifluoro-3-(1-phenyldithian-1-yl)butanoyl]pyrrolidine-2-carboxylic acid
PubChem CID70571177
Molecular FormulaC19H24F3NO3S2
Molecular Weight435.53 g/mol
Exact Mass435.11
IUPAC Name(2S)-1-[4,4,4-trifluoro-3-(1-phenyldithian-1-yl)butanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)CC(C(F)(F)F)S1(c2ccccc2)CCCCS1
InChIInChI=1S/C19H24F3NO3S2/c20-19(21,22)16(13-17(24)23-10-6-9-15(23)18(25)26)28(12-5-4-11-27-28)14-7-2-1-3-8-14/h1-3,7-8,15-16H,4-6,9-13H2,(H,25,26)/t15-,16?/m0/s1
InChIKeyGNZKIDYXTKMTGN-VYRBHSGPSA-N
XLogP4.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4,4,4-trifluoro-3-(1-phenyldithian-1-yl)butanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4,4,4-trifluoro-3-(1-phenyldithian-1-yl)butanoyl]pyrrolidine-2-carboxylic acid (CID 70571177) is (2S)-1-[4,4,4-trifluoro-3-(1-phenyldithian-1-yl)butanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4,4,4-trifluoro-3-(1-phenyldithian-1-yl)butanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4,4,4-trifluoro-3-(1-phenyldithian-1-yl)butanoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)CC(C(F)(F)F)S1(c2ccccc2)CCCCS1.
What is the InChIKey of (2S)-1-[4,4,4-trifluoro-3-(1-phenyldithian-1-yl)butanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GNZKIDYXTKMTGN-VYRBHSGPSA-N. The full InChI is InChI=1S/C19H24F3NO3S2/c20-19(21,22)16(13-17(24)23-10-6-9-15(23)18(25)26)28(12-5-4-11-27-28)14-7-2-1-3-8-14/h1-3,7-8,15-16H,4-6,9-13H2,(H,25,26)/t15-,16?/m0/s1.
What are the key properties of (2S)-1-[4,4,4-trifluoro-3-(1-phenyldithian-1-yl)butanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[4,4,4-trifluoro-3-(1-phenyldithian-1-yl)butanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 435.53 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4,4,4-trifluoro-3-(1-phenyldithian-1-yl)butanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70571177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).