(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide

C23H26F3N3O3S — CID 23648303

IUPAC(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1)C(F)(F)F)C(=O)NCC#N
InChIInChI=1S/C23H26F3N3O3S/c1-15(2)13-20(22(30)28-12-11-27)29-21(23(24,25)26)17-9-7-16(8-10-17)18-5-4-6-19(14-18)33(3,31)32/h4-10,14-15,20-21,29H,12-13H2,1-3H3,(H,28,30)/t20-,21-/m0/s1
InChIKeyATHIBBJHLIDXBN-SFTDATJTSA-N
MW481.54 g/mol
LogP4.00
Rot. Bonds9

About (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide

(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (PubChem CID 23648303) has the molecular formula C23H26F3N3O3S and a molecular weight of 481.54 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
PubChem CID23648303
Molecular FormulaC23H26F3N3O3S
Molecular Weight481.54 g/mol
Exact Mass481.16
IUPAC Name(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1)C(F)(F)F)C(=O)NCC#N
InChIInChI=1S/C23H26F3N3O3S/c1-15(2)13-20(22(30)28-12-11-27)29-21(23(24,25)26)17-9-7-16(8-10-17)18-5-4-6-19(14-18)33(3,31)32/h4-10,14-15,20-21,29H,12-13H2,1-3H3,(H,28,30)/t20-,21-/m0/s1
InChIKeyATHIBBJHLIDXBN-SFTDATJTSA-N
XLogP4.00
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 54.00
H-Bond Donors ≤ 52
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)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (CID 23648303) is (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide is CC(C)C[C@H](N[C@@H](c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1)C(F)(F)F)C(=O)NCC#N.
What is the InChIKey of (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
The InChIKey is ATHIBBJHLIDXBN-SFTDATJTSA-N. The full InChI is InChI=1S/C23H26F3N3O3S/c1-15(2)13-20(22(30)28-12-11-27)29-21(23(24,25)26)17-9-7-16(8-10-17)18-5-4-6-19(14-18)33(3,31)32/h4-10,14-15,20-21,29H,12-13H2,1-3H3,(H,28,30)/t20-,21-/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide has a molecular weight of 481.54 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 23648303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).