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

C16H18F3N3O — CID 142948954

IUPAC(2S)-1-[(3R)-3-amino-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H18F3N3O/c17-16(18,19)12-4-1-3-11(7-12)8-13(21)9-15(23)22-6-2-5-14(22)10-20/h1,3-4,7,13-14H,2,5-6,8-9,21H2/t13-,14+/m1/s1
InChIKeyDJBVIOFSVLSZIA-KGLIPLIRSA-N
MW325.33 g/mol
LogP2.48
Rot. Bonds4

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

(2S)-1-[(3R)-3-amino-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carbonitrile (PubChem CID 142948954) has the molecular formula C16H18F3N3O and a molecular weight of 325.33 g/mol. Its IUPAC name is (2S)-1-[(3R)-3-amino-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(3R)-3-amino-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carbonitrile
PubChem CID142948954
Molecular FormulaC16H18F3N3O
Molecular Weight325.33 g/mol
Exact Mass325.14
IUPAC Name(2S)-1-[(3R)-3-amino-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H18F3N3O/c17-16(18,19)12-4-1-3-11(7-12)8-13(21)9-15(23)22-6-2-5-14(22)10-20/h1,3-4,7,13-14H,2,5-6,8-9,21H2/t13-,14+/m1/s1
InChIKeyDJBVIOFSVLSZIA-KGLIPLIRSA-N
XLogP2.48
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-1-[(3R)-3-amino-4-phenylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 118712764
3-amino-4-(3-chlorophenyl)-1-[(2R)-2-ethylpyrrolidin-1-yl]butan-1-one
CID 143059775
1-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 119355623
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 124690087
(2R)-1-[(3R)-3-aminopiperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 124593410
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 125119581
1-[2-[[2-methyl-1-[[4-(trifluoromethyl)-2-pyridinyl]amino]propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 18460861
3-amino-1-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]butan-1-one
CID 120872790
2-methyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 119649404
(2S)-1-[2-[[2-methyl-1-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 66763427
[(2R)-2-amino-3-[3-(trifluoromethyl)phenyl]propyl] carbamate;hydrochloride
CID 86694778
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R)-3-amino-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(3R)-3-amino-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carbonitrile (CID 142948954) is (2S)-1-[(3R)-3-amino-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(3R)-3-amino-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(3R)-3-amino-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S)-1-[(3R)-3-amino-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is DJBVIOFSVLSZIA-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H18F3N3O/c17-16(18,19)12-4-1-3-11(7-12)8-13(21)9-15(23)22-6-2-5-14(22)10-20/h1,3-4,7,13-14H,2,5-6,8-9,21H2/t13-,14+/m1/s1.
What are the key properties of (2S)-1-[(3R)-3-amino-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(3R)-3-amino-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 325.33 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R)-3-amino-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 142948954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).