4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride

C18H17ClF3N3O2S — CID 120766572

IUPAC4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cc1C(F)(F)F
InChIInChI=1S/C18H16F3N3O2S.ClH/c19-18(20,21)16-8-14(7-6-13(16)9-22)27(25,26)24-10-15(17(23)11-24)12-4-2-1-3-5-12;/h1-8,15,17H,10-11,23H2;1H/t15-,17+;/m0./s1
InChIKeyXLSWMZDZTMYIJH-KPVRICSOSA-N
MW431.87 g/mol
LogP3.11
Rot. Bonds3

About 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride

4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride (PubChem CID 120766572) has the molecular formula C18H17ClF3N3O2S and a molecular weight of 431.87 g/mol. Its IUPAC name is 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride
PubChem CID120766572
Molecular FormulaC18H17ClF3N3O2S
Molecular Weight431.87 g/mol
Exact Mass431.07
IUPAC Name4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cc1C(F)(F)F
InChIInChI=1S/C18H16F3N3O2S.ClH/c19-18(20,21)16-8-14(7-6-13(16)9-22)27(25,26)24-10-15(17(23)11-24)12-4-2-1-3-5-12;/h1-8,15,17H,10-11,23H2;1H/t15-,17+;/m0./s1
InChIKeyXLSWMZDZTMYIJH-KPVRICSOSA-N
XLogP3.11
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.87
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-1-(3-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766465
2-(3-amino-4-phenylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 90406021
(3S,4R)-4-phenyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-amine
CID 120767028
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzonitrile
CID 90406023
(3S,4R)-1-(3,5-difluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 120767014
(3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766609
(3S,4R)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120767196
(3S,4R)-1-(4-methoxy-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766926
(3S,4R)-1-[(6-methyl-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766996
(3S,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120767116
(3S,4R)-4-phenyl-1-(3-propan-2-ylphenyl)sulfonylpyrrolidin-3-amine
CID 120766881
4-(1,3-thiazolidin-3-ylsulfonyl)-2-(trifluoromethyl)benzonitrile
CID 71975014

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride?
The IUPAC name of 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride (CID 120766572) is 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride.
What is the SMILES notation for 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride?
The canonical SMILES for 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride is Cl.N#Cc1ccc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cc1C(F)(F)F.
What is the InChIKey of 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride?
The InChIKey is XLSWMZDZTMYIJH-KPVRICSOSA-N. The full InChI is InChI=1S/C18H16F3N3O2S.ClH/c19-18(20,21)16-8-14(7-6-13(16)9-22)27(25,26)24-10-15(17(23)11-24)12-4-2-1-3-5-12;/h1-8,15,17H,10-11,23H2;1H/t15-,17+;/m0./s1.
What are the key properties of 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride?
4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride has a molecular weight of 431.87 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride is sourced from PubChem (CID 120766572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).