(2R)-2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide

C18H15F4N3O3S — CID 46893554

IUPAC(2R)-2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide
SMILESC[C@](N)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C18H15F4N3O3S/c1-17(24,10-29(27,28)14-6-3-12(19)4-7-14)16(26)25-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8H,10,24H2,1H3,(H,25,26)/t17-/m0/s1
InChIKeyOPJOTQHGJKBGGA-KRWDZBQOSA-N
MW429.40 g/mol
LogP2.85
Rot. Bonds5

About (2R)-2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide

(2R)-2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide (PubChem CID 46893554) has the molecular formula C18H15F4N3O3S and a molecular weight of 429.40 g/mol. Its IUPAC name is (2R)-2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide
PubChem CID46893554
Molecular FormulaC18H15F4N3O3S
Molecular Weight429.40 g/mol
Exact Mass429.08
IUPAC Name(2R)-2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide
SMILESC[C@](N)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C18H15F4N3O3S/c1-17(24,10-29(27,28)14-6-3-12(19)4-7-14)16(26)25-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8H,10,24H2,1H3,(H,25,26)/t17-/m0/s1
InChIKeyOPJOTQHGJKBGGA-KRWDZBQOSA-N
XLogP2.85
TPSA113.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanamide
CID 58233827
N-[4-cyano-3-(trifluoromethyl)phenyl]-N-deuterio-2-deuteriooxy-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide
CID 25207708
(2R)-3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 76972530
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-prop-1-en-2-ylphenyl)sulfonylpropanamide
CID 174315383
(2S)-3-[4-[(2-chloroacetyl)amino]phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 122661353
2-tert-butylperoxy-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonothioyl-2-methylpropanamide
CID 175589860
4-[[(2R)-2-amino-3-(4-fluorophenyl)sulfonyl-2-methyl-3-oxopropyl]amino]-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 173108250
3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 127043703
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)sulfonylmethyl]-2-hydroxy-3-naphthalen-2-ylpropanamide
CID 118712923
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-hydroxy-2-methylpropanamide
CID 71046957

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide?
The IUPAC name of (2R)-2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide (CID 46893554) is (2R)-2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide.
What is the SMILES notation for (2R)-2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide?
The canonical SMILES for (2R)-2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide is C[C@](N)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of (2R)-2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide?
The InChIKey is OPJOTQHGJKBGGA-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H15F4N3O3S/c1-17(24,10-29(27,28)14-6-3-12(19)4-7-14)16(26)25-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8H,10,24H2,1H3,(H,25,26)/t17-/m0/s1.
What are the key properties of (2R)-2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide?
(2R)-2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide has a molecular weight of 429.40 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide is sourced from PubChem (CID 46893554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).