(2S,4R)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-phenylpyrrolidine-2-carboxamide

C20H20FN3O — CID 46882866

IUPAC(2S,4R)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-phenylpyrrolidine-2-carboxamide
SMILESN#C[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@](F)(c2ccccc2)CN1
InChIInChI=1S/C20H20FN3O/c21-20(16-9-5-2-6-10-16)12-18(23-14-20)19(25)24-17(13-22)11-15-7-3-1-4-8-15/h1-10,17-18,23H,11-12,14H2,(H,24,25)/t17-,18-,20-/m0/s1
InChIKeyDVNLMXZGWUFTRG-BJLQDIEVSA-N
MW337.40 g/mol
LogP2.46
Rot. Bonds5

About (2S,4R)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-phenylpyrrolidine-2-carboxamide

(2S,4R)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-phenylpyrrolidine-2-carboxamide (PubChem CID 46882866) has the molecular formula C20H20FN3O and a molecular weight of 337.40 g/mol. Its IUPAC name is (2S,4R)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-phenylpyrrolidine-2-carboxamide
PubChem CID46882866
Molecular FormulaC20H20FN3O
Molecular Weight337.40 g/mol
Exact Mass337.16
IUPAC Name(2S,4R)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-phenylpyrrolidine-2-carboxamide
SMILESN#C[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@](F)(c2ccccc2)CN1
InChIInChI=1S/C20H20FN3O/c21-20(16-9-5-2-6-10-16)12-18(23-14-20)19(25)24-17(13-22)11-15-7-3-1-4-8-15/h1-10,17-18,23H,11-12,14H2,(H,24,25)/t17-,18-,20-/m0/s1
InChIKeyDVNLMXZGWUFTRG-BJLQDIEVSA-N
XLogP2.46
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-phenylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-phenylpyrrolidine-2-carboxamide (CID 46882866) is (2S,4R)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-phenylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-phenylpyrrolidine-2-carboxamide is N#C[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@](F)(c2ccccc2)CN1.
What is the InChIKey of (2S,4R)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-phenylpyrrolidine-2-carboxamide?
The InChIKey is DVNLMXZGWUFTRG-BJLQDIEVSA-N. The full InChI is InChI=1S/C20H20FN3O/c21-20(16-9-5-2-6-10-16)12-18(23-14-20)19(25)24-17(13-22)11-15-7-3-1-4-8-15/h1-10,17-18,23H,11-12,14H2,(H,24,25)/t17-,18-,20-/m0/s1.
What are the key properties of (2S,4R)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-phenylpyrrolidine-2-carboxamide?
(2S,4R)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-phenylpyrrolidine-2-carboxamide has a molecular weight of 337.40 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 46882866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).