(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[methyl-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]amino]propanamide

C27H37F8N3O2S — CID 87719190

IUPAC(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[methyl-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]amino]propanamide
SMILESCN(CCCCCCCCCSCCCC(F)(F)C(F)(F)F)C[C@](C)(O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C27H37F8N3O2S/c1-24(40,23(39)37-21-12-11-20(18-36)22(17-21)26(30,31)32)19-38(2)14-8-6-4-3-5-7-9-15-41-16-10-13-25(28,29)27(33,34)35/h11-12,17,40H,3-10,13-16,19H2,1-2H3,(H,37,39)/t24-/m0/s1
InChIKeyXMKGGLBVOIQSJN-DEOSSOPVSA-N
MW619.66 g/mol
LogP7.64
Rot. Bonds18

About (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[methyl-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]amino]propanamide

(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[methyl-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]amino]propanamide (PubChem CID 87719190) has the molecular formula C27H37F8N3O2S and a molecular weight of 619.66 g/mol. Its IUPAC name is (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[methyl-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[methyl-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]amino]propanamide
PubChem CID87719190
Molecular FormulaC27H37F8N3O2S
Molecular Weight619.66 g/mol
Exact Mass619.25
IUPAC Name(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[methyl-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]amino]propanamide
SMILESCN(CCCCCCCCCSCCCC(F)(F)C(F)(F)F)C[C@](C)(O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C27H37F8N3O2S/c1-24(40,23(39)37-21-12-11-20(18-36)22(17-21)26(30,31)32)19-38(2)14-8-6-4-3-5-7-9-15-41-16-10-13-25(28,29)27(33,34)35/h11-12,17,40H,3-10,13-16,19H2,1-2H3,(H,37,39)/t24-/m0/s1
InChIKeyXMKGGLBVOIQSJN-DEOSSOPVSA-N
XLogP7.64
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.66
LogP ≤ 57.64
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'}

Analyze (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[methyl-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]amino]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-7-(4,4,5,5,5-pentafluoropentylsulfonyl)heptanamide
CID 87719130
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
(2S)-N-[4-cyano-3-(trifluoromethylsulfonyl)phenyl]-11-(3,3,4,4,5,5,5-heptafluoropentylsulfanyl)-2-hydroxy-2-methylundecanamide
CID 87729722
(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
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-9-heptylsulfinyl-2-hydroxy-2-methylnonanamide
CID 69225344
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-hydroxy-2-methylpropanamide
CID 71046957
12-butylsulfanyl-2-methyldodecan-2-ol;N-[4-cyano-3-(trifluoromethyl)phenyl]formamide
CID 143655225
3-(4-chlorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 67311921
(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-methylbutanamide;4-methylbenzonitrile
CID 143505949
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide
CID 42604835

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[methyl-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]amino]propanamide?
The IUPAC name of (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) is (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[methyl-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[methyl-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]amino]propanamide?
The canonical SMILES for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[methyl-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]amino]propanamide is CN(CCCCCCCCCSCCCC(F)(F)C(F)(F)F)C[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]-2-hydroxy-2-methyl-3-[methyl-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]amino]propanamide?
The InChIKey is XMKGGLBVOIQSJN-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H37F8N3O2S/c1-24(40,23(39)37-21-12-11-20(18-36)22(17-21)26(30,31)32)19-38(2)14-8-6-4-3-5-7-9-15-41-16-10-13-25(28,29)27(33,34)35/h11-12,17,40H,3-10,13-16,19H2,1-2H3,(H,37,39)/t24-/m0/s1.
What are the key properties of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[methyl-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]amino]propanamide?
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[methyl-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]amino]propanamide has a molecular weight of 619.66 g/mol, XLogP of 7.64, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[methyl-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]amino]propanamide is sourced from PubChem (CID 87719190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).