(2S,4S)-1-[(2R)-2-amino-3-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile

C18H21F4N3OS — CID 10203599

IUPAC(2S,4S)-1-[(2R)-2-amino-3-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC(C)(SCc1ccc(C(F)(F)F)cc1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C18H21F4N3OS/c1-17(2,15(24)16(26)25-9-13(19)7-14(25)8-23)27-10-11-3-5-12(6-4-11)18(20,21)22/h3-6,13-15H,7,9-10,24H2,1-2H3/t13-,14-,15+/m0/s1
InChIKeyTWDUAKTVLFNPTO-SOUVJXGZSA-N
MW403.45 g/mol
LogP3.51
Rot. Bonds5

About (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile

(2S,4S)-1-[(2R)-2-amino-3-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 10203599) has the molecular formula C18H21F4N3OS and a molecular weight of 403.45 g/mol. Its IUPAC name is (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[(2R)-2-amino-3-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID10203599
Molecular FormulaC18H21F4N3OS
Molecular Weight403.45 g/mol
Exact Mass403.13
IUPAC Name(2S,4S)-1-[(2R)-2-amino-3-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC(C)(SCc1ccc(C(F)(F)F)cc1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C18H21F4N3OS/c1-17(2,15(24)16(26)25-9-13(19)7-14(25)8-23)27-10-11-3-5-12(6-4-11)18(20,21)22/h3-6,13-15H,7,9-10,24H2,1-2H3/t13-,14-,15+/m0/s1
InChIKeyTWDUAKTVLFNPTO-SOUVJXGZSA-N
XLogP3.51
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-1-((R)-3-(4-fluorobenzylsulfonyl)-2-amino-3-methylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10112957
(2S,4S)-1-((R)-2-amino-3-(benzylsulfonyl)-3-methylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10135822
(2S,4S)-1-((R)-3-(4-cyanobenzylsulfonyl)-2-amino-3-methylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10157334
(2S,4S)-1-[(R)-2-amino-3-(biphenyl-4-ylmethanesulfonyl)-3-methyl-butyryl]-4-fluoro-pyrrolidine-2-carbonitrile
CID 10162817
(2S,4S)-1-((R)-2-amino-3-(3-(4-fluorophenyl)propylthio)-3-methylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10180260
(2S,4S)-1-((R)-2-amino-3-methyl-3-(3-phenylpropylsulfonyl)butanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10200731
(2S,4S)-1-((R)-2-amino-3-methyl-3-(phenethylthio)butanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10221723
(2S,4S)-1-((R)-2-amino-3-methyl-3-p-tolylmethanesulfonyl-butyryl)-4-fluoro-pyrrolidine-2-carbonitrile
CID 10271196
(2S,4S)-1-((R)-2-amino-3-methyl-3-(3-phenylpropylthio)butanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10272290
(2S,4S)-N-((S)-1-cyano-2-phenylethyl)-4-(ethylthio)pyrrolidine-2-carboxamide
CID 46882865
(2S,4S)-N-((S)-1-cyano-2-phenylethyl)-4-(methylthio)pyrrolidine-2-carboxamide
CID 46883367
N-[2-(dimethylamino)ethyl]-2-[4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]propanamide
CID 45976888

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile (CID 10203599) is (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile is CC(C)(SCc1ccc(C(F)(F)F)cc1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N.
What is the InChIKey of (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is TWDUAKTVLFNPTO-SOUVJXGZSA-N. The full InChI is InChI=1S/C18H21F4N3OS/c1-17(2,15(24)16(26)25-9-13(19)7-14(25)8-23)27-10-11-3-5-12(6-4-11)18(20,21)22/h3-6,13-15H,7,9-10,24H2,1-2H3/t13-,14-,15+/m0/s1.
What are the key properties of (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[(2R)-2-amino-3-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 403.45 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 10203599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).