(2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide

C23H26F3N3O3S — CID 87345373

IUPAC(2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(N)=O)N(CC#N)C(c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F
InChIInChI=1S/C23H26F3N3O3S/c1-15(2)14-20(22(28)30)29(13-12-27)21(23(24,25)26)18-6-4-16(5-7-18)17-8-10-19(11-9-17)33(3,31)32/h4-11,15,20-21H,13-14H2,1-3H3,(H2,28,30)/t20-,21?/m0/s1
InChIKeyCYSGJRIAGXEVSA-BGERDNNASA-N
MW481.54 g/mol
LogP4.09
Rot. Bonds9

About (2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide

(2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide (PubChem CID 87345373) has the molecular formula C23H26F3N3O3S and a molecular weight of 481.54 g/mol. Its IUPAC name is (2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide
PubChem CID87345373
Molecular FormulaC23H26F3N3O3S
Molecular Weight481.54 g/mol
Exact Mass481.16
IUPAC Name(2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(N)=O)N(CC#N)C(c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F
InChIInChI=1S/C23H26F3N3O3S/c1-15(2)14-20(22(28)30)29(13-12-27)21(23(24,25)26)18-6-4-16(5-7-18)17-8-10-19(11-9-17)33(3,31)32/h4-11,15,20-21H,13-14H2,1-3H3,(H2,28,30)/t20-,21?/m0/s1
InChIKeyCYSGJRIAGXEVSA-BGERDNNASA-N
XLogP4.09
TPSA104.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide (CID 87345373) is (2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide is CC(C)C[C@@H](C(N)=O)N(CC#N)C(c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F.
What is the InChIKey of (2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide?
The InChIKey is CYSGJRIAGXEVSA-BGERDNNASA-N. The full InChI is InChI=1S/C23H26F3N3O3S/c1-15(2)14-20(22(28)30)29(13-12-27)21(23(24,25)26)18-6-4-16(5-7-18)17-8-10-19(11-9-17)33(3,31)32/h4-11,15,20-21H,13-14H2,1-3H3,(H2,28,30)/t20-,21?/m0/s1.
What are the key properties of (2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide?
(2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide has a molecular weight of 481.54 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[cyanomethyl-[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide is sourced from PubChem (CID 87345373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).