methyl 4-[4-[1-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]benzoate

C24H26F3N3O3 — CID 87345858

IUPACmethyl 4-[4-[1-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(NC(CC(C)C)C(=O)NCC#N)C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H26F3N3O3/c1-15(2)14-20(22(31)29-13-12-28)30-21(24(25,26)27)18-8-4-16(5-9-18)17-6-10-19(11-7-17)23(32)33-3/h4-11,15,20-21,30H,13-14H2,1-3H3,(H,29,31)
InChIKeyAURYJBBJORKCEH-UHFFFAOYSA-N
MW461.48 g/mol
LogP4.39
Rot. Bonds9

About methyl 4-[4-[1-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]benzoate

methyl 4-[4-[1-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]benzoate (PubChem CID 87345858) has the molecular formula C24H26F3N3O3 and a molecular weight of 461.48 g/mol. Its IUPAC name is methyl 4-[4-[1-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[1-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]benzoate
PubChem CID87345858
Molecular FormulaC24H26F3N3O3
Molecular Weight461.48 g/mol
Exact Mass461.19
IUPAC Namemethyl 4-[4-[1-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(NC(CC(C)C)C(=O)NCC#N)C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H26F3N3O3/c1-15(2)14-20(22(31)29-13-12-28)30-21(24(25,26)27)18-8-4-16(5-9-18)17-6-10-19(11-7-17)23(32)33-3/h4-11,15,20-21,30H,13-14H2,1-3H3,(H,29,31)
InChIKeyAURYJBBJORKCEH-UHFFFAOYSA-N
XLogP4.39
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[4-[1-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]benzoate 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

(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methylpropanoyl)phenyl]ethyl]amino]pentanamide
CID 87345360
(2S)-2-[[(1S)-1-(4-benzoylphenyl)-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide
CID 23648305
(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-(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-[[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]amino]pentanamide
CID 91468614
N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 74078084
(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]amino]pentanamide
CID 10216537
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
(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methoxy-4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 87345585
(2S)-N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[3-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide
CID 87345649

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[1-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]benzoate?
The IUPAC name of methyl 4-[4-[1-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]benzoate (CID 87345858) is methyl 4-[4-[1-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-[1-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]benzoate?
The canonical SMILES for methyl 4-[4-[1-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]benzoate is COC(=O)c1ccc(-c2ccc(C(NC(CC(C)C)C(=O)NCC#N)C(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 4-[4-[1-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]benzoate?
The InChIKey is AURYJBBJORKCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O3/c1-15(2)14-20(22(31)29-13-12-28)30-21(24(25,26)27)18-8-4-16(5-9-18)17-6-10-19(11-7-17)23(32)33-3/h4-11,15,20-21,30H,13-14H2,1-3H3,(H,29,31).
What are the key properties of methyl 4-[4-[1-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]benzoate?
methyl 4-[4-[1-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]benzoate has a molecular weight of 461.48 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[1-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]benzoate is sourced from PubChem (CID 87345858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).