(2S)-2-[[(1S)-1-(4-benzoylphenyl)-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide

C23H24F3N3O2 — CID 23648305

IUPAC(2S)-2-[[(1S)-1-(4-benzoylphenyl)-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(C(=O)c2ccccc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIInChI=1S/C23H24F3N3O2/c1-15(2)14-19(22(31)28-13-12-27)29-21(23(24,25)26)18-10-8-17(9-11-18)20(30)16-6-4-3-5-7-16/h3-11,15,19,21,29H,13-14H2,1-2H3,(H,28,31)/t19-,21-/m0/s1
InChIKeyYNFROJBIFZUSFU-FPOVZHCZSA-N
MW431.46 g/mol
LogP4.17
Rot. Bonds9

About (2S)-2-[[(1S)-1-(4-benzoylphenyl)-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide

(2S)-2-[[(1S)-1-(4-benzoylphenyl)-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide (PubChem CID 23648305) has the molecular formula C23H24F3N3O2 and a molecular weight of 431.46 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-(4-benzoylphenyl)-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-(4-benzoylphenyl)-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide
PubChem CID23648305
Molecular FormulaC23H24F3N3O2
Molecular Weight431.46 g/mol
Exact Mass431.18
IUPAC Name(2S)-2-[[(1S)-1-(4-benzoylphenyl)-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(C(=O)c2ccccc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIInChI=1S/C23H24F3N3O2/c1-15(2)14-19(22(31)28-13-12-27)29-21(23(24,25)26)18-10-8-17(9-11-18)20(30)16-6-4-3-5-7-16/h3-11,15,19,21,29H,13-14H2,1-2H3,(H,28,31)/t19-,21-/m0/s1
InChIKeyYNFROJBIFZUSFU-FPOVZHCZSA-N
XLogP4.17
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methylpropanoyl)phenyl]ethyl]amino]pentanamide
CID 87345360
methyl 4-[4-[1-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]benzoate
CID 87345858
(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-propan-2-ylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 10152443
(2S)-N-(cyanomethyl)-4-methyl-2-[[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethyl]amino]pentanamide
CID 90266125
(2S)-N-(cyanomethyl)-2-[[(1S)-1-[4-(4-ethylsulfonylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide
CID 87345511
N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 74078084
N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]amino]pentanamide
CID 91468614
(2S)-N-(cyanomethyl)-2-[[(1S)-1-[4-(3,4-dimethoxyphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide
CID 10195359
(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]amino]pentanamide
CID 10216537
(2S)-N-(aminomethyl)-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanamide
CID 70317414
(2S)-N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[4-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]phenyl]ethyl]amino]pentanamide
CID 87345176
N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]amino]pentanamide
CID 74078087

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-(4-benzoylphenyl)-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(1S)-1-(4-benzoylphenyl)-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide (CID 23648305) is (2S)-2-[[(1S)-1-(4-benzoylphenyl)-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(1S)-1-(4-benzoylphenyl)-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(1S)-1-(4-benzoylphenyl)-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide is CC(C)C[C@H](N[C@@H](c1ccc(C(=O)c2ccccc2)cc1)C(F)(F)F)C(=O)NCC#N.
What is the InChIKey of (2S)-2-[[(1S)-1-(4-benzoylphenyl)-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide?
The InChIKey is YNFROJBIFZUSFU-FPOVZHCZSA-N. The full InChI is InChI=1S/C23H24F3N3O2/c1-15(2)14-19(22(31)28-13-12-27)29-21(23(24,25)26)18-10-8-17(9-11-18)20(30)16-6-4-3-5-7-16/h3-11,15,19,21,29H,13-14H2,1-2H3,(H,28,31)/t19-,21-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-(4-benzoylphenyl)-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide?
(2S)-2-[[(1S)-1-(4-benzoylphenyl)-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide has a molecular weight of 431.46 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-(4-benzoylphenyl)-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide is sourced from PubChem (CID 23648305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).