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

C19H23F4N3OS — CID 142202103

IUPAC(2S)-1-[(2R)-2-amino-3-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]butanoyl]-4-(fluoromethyl)pyrrolidine-2-carbonitrile
SMILESCC(C)(SCc1ccc(C(F)(F)F)cc1)[C@H](N)C(=O)N1CC(CF)C[C@H]1C#N
InChIInChI=1S/C19H23F4N3OS/c1-18(2,28-11-12-3-5-14(6-4-12)19(21,22)23)16(25)17(27)26-10-13(8-20)7-15(26)9-24/h3-6,13,15-16H,7-8,10-11,25H2,1-2H3/t13?,15-,16+/m0/s1
InChIKeyOLRQDNHWKCDBCP-PXWJKWRZSA-N
MW417.47 g/mol
LogP3.75
Rot. Bonds6

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

(2S)-1-[(2R)-2-amino-3-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]butanoyl]-4-(fluoromethyl)pyrrolidine-2-carbonitrile (PubChem CID 142202103) has the molecular formula C19H23F4N3OS and a molecular weight of 417.47 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-3-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]butanoyl]-4-(fluoromethyl)pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-3-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]butanoyl]-4-(fluoromethyl)pyrrolidine-2-carbonitrile
PubChem CID142202103
Molecular FormulaC19H23F4N3OS
Molecular Weight417.47 g/mol
Exact Mass417.15
IUPAC Name(2S)-1-[(2R)-2-amino-3-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]butanoyl]-4-(fluoromethyl)pyrrolidine-2-carbonitrile
SMILESCC(C)(SCc1ccc(C(F)(F)F)cc1)[C@H](N)C(=O)N1CC(CF)C[C@H]1C#N
InChIInChI=1S/C19H23F4N3OS/c1-18(2,28-11-12-3-5-14(6-4-12)19(21,22)23)16(25)17(27)26-10-13(8-20)7-15(26)9-24/h3-6,13,15-16H,7-8,10-11,25H2,1-2H3/t13?,15-,16+/m0/s1
InChIKeyOLRQDNHWKCDBCP-PXWJKWRZSA-N
XLogP3.75
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(2R)-2-amino-3-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]butanoyl]-4-(fluoromethyl)pyrrolidine-2-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

(2S,4S)-1-[(2R)-2-amino-3-methyl-3-(pyridin-4-ylmethylsulfanyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 10270647
tert-butyl N-[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxo-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]butan-2-yl]carbamate
CID 91550745
1-[2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanoyl]pyrrolidine-2-carbonitrile
CID 18446075
[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 68534133
(2S,4S)-1-[(2S)-2-amino-2-[1-[[4-(trifluoromethyl)phenyl]methyl]cyclopentyl]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 10203194
(2S)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 142202104
(2R)-2-amino-3-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]butanoic acid
CID 106442601
[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-2-aminopropanoate
CID 171044379
(2S,4S)-1-[2-amino-3-[(2-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 67561776
(2S)-1-[(2S)-2-amino-6-[2-cyano-4-(trifluoromethyl)anilino]hexanoyl]pyrrolidine-2-carbonitrile
CID 139926631
2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]butanoic acid
CID 55106534
2-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile
CID 58392511

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-3-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]butanoyl]-4-(fluoromethyl)pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2R)-2-amino-3-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]butanoyl]-4-(fluoromethyl)pyrrolidine-2-carbonitrile (CID 142202103) is (2S)-1-[(2R)-2-amino-3-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]butanoyl]-4-(fluoromethyl)pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-3-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]butanoyl]-4-(fluoromethyl)pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2R)-2-amino-3-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]butanoyl]-4-(fluoromethyl)pyrrolidine-2-carbonitrile is CC(C)(SCc1ccc(C(F)(F)F)cc1)[C@H](N)C(=O)N1CC(CF)C[C@H]1C#N.
What is the InChIKey of (2S)-1-[(2R)-2-amino-3-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]butanoyl]-4-(fluoromethyl)pyrrolidine-2-carbonitrile?
The InChIKey is OLRQDNHWKCDBCP-PXWJKWRZSA-N. The full InChI is InChI=1S/C19H23F4N3OS/c1-18(2,28-11-12-3-5-14(6-4-12)19(21,22)23)16(25)17(27)26-10-13(8-20)7-15(26)9-24/h3-6,13,15-16H,7-8,10-11,25H2,1-2H3/t13?,15-,16+/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-amino-3-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]butanoyl]-4-(fluoromethyl)pyrrolidine-2-carbonitrile?
(2S)-1-[(2R)-2-amino-3-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]butanoyl]-4-(fluoromethyl)pyrrolidine-2-carbonitrile has a molecular weight of 417.47 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-amino-3-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]butanoyl]-4-(fluoromethyl)pyrrolidine-2-carbonitrile is sourced from PubChem (CID 142202103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).