(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)sulfonylmethyl]-2-hydroxy-3-naphthalen-2-ylpropanamide

C28H20F4N2O4S — CID 118712923

IUPAC(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)sulfonylmethyl]-2-hydroxy-3-naphthalen-2-ylpropanamide
SMILESN#Cc1ccc(NC(=O)[C@](O)(Cc2ccc3ccccc3c2)CS(=O)(=O)c2ccc(F)cc2)cc1C(F)(F)F
InChIInChI=1S/C28H20F4N2O4S/c29-22-8-11-24(12-9-22)39(37,38)17-27(36,15-18-5-6-19-3-1-2-4-20(19)13-18)26(35)34-23-10-7-21(16-33)25(14-23)28(30,31)32/h1-14,36H,15,17H2,(H,34,35)/t27-/m0/s1
InChIKeyPBNRGUHBWOUOQP-MHZLTWQESA-N
MW556.54 g/mol
LogP5.26
Rot. Bonds7

About (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)sulfonylmethyl]-2-hydroxy-3-naphthalen-2-ylpropanamide

(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)sulfonylmethyl]-2-hydroxy-3-naphthalen-2-ylpropanamide (PubChem CID 118712923) has the molecular formula C28H20F4N2O4S and a molecular weight of 556.54 g/mol. Its IUPAC name is (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)sulfonylmethyl]-2-hydroxy-3-naphthalen-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)sulfonylmethyl]-2-hydroxy-3-naphthalen-2-ylpropanamide
PubChem CID118712923
Molecular FormulaC28H20F4N2O4S
Molecular Weight556.54 g/mol
Exact Mass556.11
IUPAC Name(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)sulfonylmethyl]-2-hydroxy-3-naphthalen-2-ylpropanamide
SMILESN#Cc1ccc(NC(=O)[C@](O)(Cc2ccc3ccccc3c2)CS(=O)(=O)c2ccc(F)cc2)cc1C(F)(F)F
InChIInChI=1S/C28H20F4N2O4S/c29-22-8-11-24(12-9-22)39(37,38)17-27(36,15-18-5-6-19-3-1-2-4-20(19)13-18)26(35)34-23-10-7-21(16-33)25(14-23)28(30,31)32/h1-14,36H,15,17H2,(H,34,35)/t27-/m0/s1
InChIKeyPBNRGUHBWOUOQP-MHZLTWQESA-N
XLogP5.26
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.54
LogP ≤ 55.26
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-[4-(trifluoromethyl)phenyl]propanamide
CID 56645908
(2R)-2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide
CID 46893554
(2R)-3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 76972530
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 11635858
2-(benzenesulfonylmethyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropanamide
CID 14064756
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-hydroxy-2-methylpropanamide
CID 71046957
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
(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
3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 127043703
(2R)-2-amino-2-benzyl-N-(4-cyano-3-methylphenyl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 70668075

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)sulfonylmethyl]-2-hydroxy-3-naphthalen-2-ylpropanamide?
The IUPAC name of (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)sulfonylmethyl]-2-hydroxy-3-naphthalen-2-ylpropanamide (CID 118712923) is (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)sulfonylmethyl]-2-hydroxy-3-naphthalen-2-ylpropanamide.
What is the SMILES notation for (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)sulfonylmethyl]-2-hydroxy-3-naphthalen-2-ylpropanamide?
The canonical SMILES for (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)sulfonylmethyl]-2-hydroxy-3-naphthalen-2-ylpropanamide is N#Cc1ccc(NC(=O)[C@](O)(Cc2ccc3ccccc3c2)CS(=O)(=O)c2ccc(F)cc2)cc1C(F)(F)F.
What is the InChIKey of (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)sulfonylmethyl]-2-hydroxy-3-naphthalen-2-ylpropanamide?
The InChIKey is PBNRGUHBWOUOQP-MHZLTWQESA-N. The full InChI is InChI=1S/C28H20F4N2O4S/c29-22-8-11-24(12-9-22)39(37,38)17-27(36,15-18-5-6-19-3-1-2-4-20(19)13-18)26(35)34-23-10-7-21(16-33)25(14-23)28(30,31)32/h1-14,36H,15,17H2,(H,34,35)/t27-/m0/s1.
What are the key properties of (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)sulfonylmethyl]-2-hydroxy-3-naphthalen-2-ylpropanamide?
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)sulfonylmethyl]-2-hydroxy-3-naphthalen-2-ylpropanamide has a molecular weight of 556.54 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)sulfonylmethyl]-2-hydroxy-3-naphthalen-2-ylpropanamide is sourced from PubChem (CID 118712923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).