N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-7-(4,4,5,5,5-pentafluoropentylsulfonyl)heptanamide

C21H24F8N2O4S — CID 87719130

IUPACN-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-7-(4,4,5,5,5-pentafluoropentylsulfonyl)heptanamide
SMILESCC(O)(CCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H24F8N2O4S/c1-18(33,17(32)31-15-7-6-14(13-30)16(12-15)20(24,25)26)8-3-2-4-10-36(34,35)11-5-9-19(22,23)21(27,28)29/h6-7,12,33H,2-5,8-11H2,1H3,(H,31,32)
InChIKeyZOENMUGWONQMML-UHFFFAOYSA-N
MW552.48 g/mol
LogP5.22
Rot. Bonds12

About N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-7-(4,4,5,5,5-pentafluoropentylsulfonyl)heptanamide

N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-7-(4,4,5,5,5-pentafluoropentylsulfonyl)heptanamide (PubChem CID 87719130) has the molecular formula C21H24F8N2O4S and a molecular weight of 552.48 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-7-(4,4,5,5,5-pentafluoropentylsulfonyl)heptanamide.

Molecular Properties

Compound NameN-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-7-(4,4,5,5,5-pentafluoropentylsulfonyl)heptanamide
PubChem CID87719130
Molecular FormulaC21H24F8N2O4S
Molecular Weight552.48 g/mol
Exact Mass552.13
IUPAC NameN-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-7-(4,4,5,5,5-pentafluoropentylsulfonyl)heptanamide
SMILESCC(O)(CCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H24F8N2O4S/c1-18(33,17(32)31-15-7-6-14(13-30)16(12-15)20(24,25)26)8-3-2-4-10-36(34,35)11-5-9-19(22,23)21(27,28)29/h6-7,12,33H,2-5,8-11H2,1H3,(H,31,32)
InChIKeyZOENMUGWONQMML-UHFFFAOYSA-N
XLogP5.22
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.48
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-10-butylsulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyldecanamide
CID 69163757
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-11-pentylsulfonylundecanamide
CID 71103508
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-9-heptylsulfinyl-2-hydroxy-2-methylnonanamide
CID 69225344
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[methyl-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]amino]propanamide
CID 87719190
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-9-(oxan-2-yloxy)nonanamide
CID 69164862
(2R)-3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 76972530
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-hydroxy-2-methylpropanamide
CID 71046957
3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 127043703
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanamide
CID 58233827
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-piperidin-4-ylsulfonylpropanamide;hydrochloride
CID 155285979
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-prop-1-en-2-ylphenyl)sulfonylpropanamide
CID 174315383

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-7-(4,4,5,5,5-pentafluoropentylsulfonyl)heptanamide?
The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-7-(4,4,5,5,5-pentafluoropentylsulfonyl)heptanamide (CID 87719130) is N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-7-(4,4,5,5,5-pentafluoropentylsulfonyl)heptanamide.
What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-7-(4,4,5,5,5-pentafluoropentylsulfonyl)heptanamide?
The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-7-(4,4,5,5,5-pentafluoropentylsulfonyl)heptanamide is CC(O)(CCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-7-(4,4,5,5,5-pentafluoropentylsulfonyl)heptanamide?
The InChIKey is ZOENMUGWONQMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F8N2O4S/c1-18(33,17(32)31-15-7-6-14(13-30)16(12-15)20(24,25)26)8-3-2-4-10-36(34,35)11-5-9-19(22,23)21(27,28)29/h6-7,12,33H,2-5,8-11H2,1H3,(H,31,32).
What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-7-(4,4,5,5,5-pentafluoropentylsulfonyl)heptanamide?
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-7-(4,4,5,5,5-pentafluoropentylsulfonyl)heptanamide has a molecular weight of 552.48 g/mol, XLogP of 5.22, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-7-(4,4,5,5,5-pentafluoropentylsulfonyl)heptanamide is sourced from PubChem (CID 87719130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).