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

C22H24F3N3O — CID 23648300

IUPAC(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino]pentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(-c2ccccc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIInChI=1S/C22H24F3N3O/c1-15(2)14-19(21(29)27-13-12-26)28-20(22(23,24)25)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,15,19-20,28H,13-14H2,1-2H3,(H,27,29)/t19-,20-/m0/s1
InChIKeyOANFHMRTEKMMQQ-PMACEKPBSA-N
MW403.45 g/mol
LogP4.60
Rot. Bonds8

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

(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino]pentanamide (PubChem CID 23648300) has the molecular formula C22H24F3N3O and a molecular weight of 403.45 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino]pentanamide
PubChem CID23648300
Molecular FormulaC22H24F3N3O
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Name(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino]pentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(-c2ccccc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIInChI=1S/C22H24F3N3O/c1-15(2)14-19(21(29)27-13-12-26)28-20(22(23,24)25)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,15,19-20,28H,13-14H2,1-2H3,(H,27,29)/t19-,20-/m0/s1
InChIKeyOANFHMRTEKMMQQ-PMACEKPBSA-N
XLogP4.60
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino]pentanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino]pentanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino]pentanamide (CID 23648300) is (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino]pentanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino]pentanamide is CC(C)C[C@H](N[C@@H](c1ccc(-c2ccccc2)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-phenylphenyl)ethyl]amino]pentanamide?
The InChIKey is OANFHMRTEKMMQQ-PMACEKPBSA-N. The full InChI is InChI=1S/C22H24F3N3O/c1-15(2)14-19(21(29)27-13-12-26)28-20(22(23,24)25)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,15,19-20,28H,13-14H2,1-2H3,(H,27,29)/t19-,20-/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino]pentanamide?
(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino]pentanamide has a molecular weight of 403.45 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 3 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-phenylphenyl)ethyl]amino]pentanamide is sourced from PubChem (CID 23648300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).