(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-9-heptylsulfinyl-2-hydroxy-2-methylnonanamide

C25H37F3N2O3S — CID 69225344

IUPAC(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-9-heptylsulfinyl-2-hydroxy-2-methylnonanamide
SMILESCCCCCCCS(=O)CCCCCCC[C@](C)(O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C25H37F3N2O3S/c1-3-4-5-8-11-16-34(33)17-12-9-6-7-10-15-24(2,32)23(31)30-21-14-13-20(19-29)22(18-21)25(26,27)28/h13-14,18,32H,3-12,15-17H2,1-2H3,(H,30,31)/t24-,34?/m0/s1
InChIKeyYPLLHAFTSYHEMA-MKRZTQLASA-N
MW502.64 g/mol
LogP6.33
Rot. Bonds16

About (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-9-heptylsulfinyl-2-hydroxy-2-methylnonanamide

(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-9-heptylsulfinyl-2-hydroxy-2-methylnonanamide (PubChem CID 69225344) has the molecular formula C25H37F3N2O3S and a molecular weight of 502.64 g/mol. Its IUPAC name is (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-9-heptylsulfinyl-2-hydroxy-2-methylnonanamide.

Molecular Properties

Compound Name(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-9-heptylsulfinyl-2-hydroxy-2-methylnonanamide
PubChem CID69225344
Molecular FormulaC25H37F3N2O3S
Molecular Weight502.64 g/mol
Exact Mass502.25
IUPAC Name(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-9-heptylsulfinyl-2-hydroxy-2-methylnonanamide
SMILESCCCCCCCS(=O)CCCCCCC[C@](C)(O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C25H37F3N2O3S/c1-3-4-5-8-11-16-34(33)17-12-9-6-7-10-15-24(2,32)23(31)30-21-14-13-20(19-29)22(18-21)25(26,27)28/h13-14,18,32H,3-12,15-17H2,1-2H3,(H,30,31)/t24-,34?/m0/s1
InChIKeyYPLLHAFTSYHEMA-MKRZTQLASA-N
XLogP6.33
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-11-pentylsulfonylundecanamide
CID 71103508
(2S)-10-butylsulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyldecanamide
CID 69163757
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-7-(4,4,5,5,5-pentafluoropentylsulfonyl)heptanamide
CID 87719130
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-9-(oxan-2-yloxy)nonanamide
CID 69164862
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-hydroxy-2-methylpropanamide
CID 71046957
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide;4-methylbenzonitrile
CID 143505949
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-ethylphenoxy)-2-hydroxy-2-methylpropanamide
CID 166112142
4-(pentylamino)-2-(trifluoromethyl)benzonitrile
CID 43138516
(2R)-3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 76972530
3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 127043703
3-[3,5-bis(trifluoromethyl)phenoxy]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 127043517

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-9-heptylsulfinyl-2-hydroxy-2-methylnonanamide?
The IUPAC name of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-9-heptylsulfinyl-2-hydroxy-2-methylnonanamide (CID 69225344) is (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-9-heptylsulfinyl-2-hydroxy-2-methylnonanamide.
What is the SMILES notation for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-9-heptylsulfinyl-2-hydroxy-2-methylnonanamide?
The canonical SMILES for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-9-heptylsulfinyl-2-hydroxy-2-methylnonanamide is CCCCCCCS(=O)CCCCCCC[C@](C)(O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-9-heptylsulfinyl-2-hydroxy-2-methylnonanamide?
The InChIKey is YPLLHAFTSYHEMA-MKRZTQLASA-N. The full InChI is InChI=1S/C25H37F3N2O3S/c1-3-4-5-8-11-16-34(33)17-12-9-6-7-10-15-24(2,32)23(31)30-21-14-13-20(19-29)22(18-21)25(26,27)28/h13-14,18,32H,3-12,15-17H2,1-2H3,(H,30,31)/t24-,34?/m0/s1.
What are the key properties of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-9-heptylsulfinyl-2-hydroxy-2-methylnonanamide?
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-9-heptylsulfinyl-2-hydroxy-2-methylnonanamide has a molecular weight of 502.64 g/mol, XLogP of 6.33, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-9-heptylsulfinyl-2-hydroxy-2-methylnonanamide is sourced from PubChem (CID 69225344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).