4-[[(2R)-2-amino-3-(4-fluorophenyl)sulfonyl-2-methyl-3-oxopropyl]amino]-2-(trifluoromethyl)benzonitrile;hydrochloride

C18H16ClF4N3O3S — CID 173108250

IUPAC4-[[(2R)-2-amino-3-(4-fluorophenyl)sulfonyl-2-methyl-3-oxopropyl]amino]-2-(trifluoromethyl)benzonitrile;hydrochloride
SMILESC[C@@](N)(CNc1ccc(C#N)c(C(F)(F)F)c1)C(=O)S(=O)(=O)c1ccc(F)cc1.Cl
InChIInChI=1S/C18H15F4N3O3S.ClH/c1-17(24,16(26)29(27,28)14-6-3-12(19)4-7-14)10-25-13-5-2-11(9-23)15(8-13)18(20,21)22;/h2-8,25H,10,24H2,1H3;1H/t17-;/m1./s1
InChIKeyKNNCEMUVGYYEEH-UNTBIKODSA-N
MW465.86 g/mol
LogP3.27
Rot. Bonds5

About 4-[[(2R)-2-amino-3-(4-fluorophenyl)sulfonyl-2-methyl-3-oxopropyl]amino]-2-(trifluoromethyl)benzonitrile;hydrochloride

4-[[(2R)-2-amino-3-(4-fluorophenyl)sulfonyl-2-methyl-3-oxopropyl]amino]-2-(trifluoromethyl)benzonitrile;hydrochloride (PubChem CID 173108250) has the molecular formula C18H16ClF4N3O3S and a molecular weight of 465.86 g/mol. Its IUPAC name is 4-[[(2R)-2-amino-3-(4-fluorophenyl)sulfonyl-2-methyl-3-oxopropyl]amino]-2-(trifluoromethyl)benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[[(2R)-2-amino-3-(4-fluorophenyl)sulfonyl-2-methyl-3-oxopropyl]amino]-2-(trifluoromethyl)benzonitrile;hydrochloride
PubChem CID173108250
Molecular FormulaC18H16ClF4N3O3S
Molecular Weight465.86 g/mol
Exact Mass465.05
IUPAC Name4-[[(2R)-2-amino-3-(4-fluorophenyl)sulfonyl-2-methyl-3-oxopropyl]amino]-2-(trifluoromethyl)benzonitrile;hydrochloride
SMILESC[C@@](N)(CNc1ccc(C#N)c(C(F)(F)F)c1)C(=O)S(=O)(=O)c1ccc(F)cc1.Cl
InChIInChI=1S/C18H15F4N3O3S.ClH/c1-17(24,16(26)29(27,28)14-6-3-12(19)4-7-14)10-25-13-5-2-11(9-23)15(8-13)18(20,21)22;/h2-8,25H,10,24H2,1H3;1H/t17-;/m1./s1
InChIKeyKNNCEMUVGYYEEH-UNTBIKODSA-N
XLogP3.27
TPSA113.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.86
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropan-2-yl]-4-fluorobenzenesulfonamide
CID 139895089
(2R)-2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide
CID 46893554
N-[4-cyano-3-(trifluoromethyl)phenyl]-N-deuterio-2-deuteriooxy-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide
CID 25207708
N-(2-amino-2-methylpropyl)-4-cyano-3-(trifluoromethyl)benzenesulfonamide
CID 119988446
3-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide
CID 123854810
2-tert-butylperoxy-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonothioyl-2-methylpropanamide
CID 175589860
1-[4-[4-cyano-3-(trifluoromethyl)anilino]butyl]-3-(4-fluorophenyl)urea
CID 18753317
3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 65483573
4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 65483961
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-hydroxy-2-methylpropanamide
CID 71046957
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 11635858
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-[4-(trifluoromethyl)phenyl]propanamide
CID 56645908

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-amino-3-(4-fluorophenyl)sulfonyl-2-methyl-3-oxopropyl]amino]-2-(trifluoromethyl)benzonitrile;hydrochloride?
The IUPAC name of 4-[[(2R)-2-amino-3-(4-fluorophenyl)sulfonyl-2-methyl-3-oxopropyl]amino]-2-(trifluoromethyl)benzonitrile;hydrochloride (CID 173108250) is 4-[[(2R)-2-amino-3-(4-fluorophenyl)sulfonyl-2-methyl-3-oxopropyl]amino]-2-(trifluoromethyl)benzonitrile;hydrochloride.
What is the SMILES notation for 4-[[(2R)-2-amino-3-(4-fluorophenyl)sulfonyl-2-methyl-3-oxopropyl]amino]-2-(trifluoromethyl)benzonitrile;hydrochloride?
The canonical SMILES for 4-[[(2R)-2-amino-3-(4-fluorophenyl)sulfonyl-2-methyl-3-oxopropyl]amino]-2-(trifluoromethyl)benzonitrile;hydrochloride is C[C@@](N)(CNc1ccc(C#N)c(C(F)(F)F)c1)C(=O)S(=O)(=O)c1ccc(F)cc1.Cl.
What is the InChIKey of 4-[[(2R)-2-amino-3-(4-fluorophenyl)sulfonyl-2-methyl-3-oxopropyl]amino]-2-(trifluoromethyl)benzonitrile;hydrochloride?
The InChIKey is KNNCEMUVGYYEEH-UNTBIKODSA-N. The full InChI is InChI=1S/C18H15F4N3O3S.ClH/c1-17(24,16(26)29(27,28)14-6-3-12(19)4-7-14)10-25-13-5-2-11(9-23)15(8-13)18(20,21)22;/h2-8,25H,10,24H2,1H3;1H/t17-;/m1./s1.
What are the key properties of 4-[[(2R)-2-amino-3-(4-fluorophenyl)sulfonyl-2-methyl-3-oxopropyl]amino]-2-(trifluoromethyl)benzonitrile;hydrochloride?
4-[[(2R)-2-amino-3-(4-fluorophenyl)sulfonyl-2-methyl-3-oxopropyl]amino]-2-(trifluoromethyl)benzonitrile;hydrochloride has a molecular weight of 465.86 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-amino-3-(4-fluorophenyl)sulfonyl-2-methyl-3-oxopropyl]amino]-2-(trifluoromethyl)benzonitrile;hydrochloride is sourced from PubChem (CID 173108250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).