methyl 4-[[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]amino]-2-fluorobenzoate

C20H17F4N3O3 — CID 155928663

IUPACmethyl 4-[[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]amino]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(NC(C)(C)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1F
InChIInChI=1S/C20H17F4N3O3/c1-19(2,27-13-6-7-14(16(21)9-13)17(28)30-3)18(29)26-12-5-4-11(10-25)15(8-12)20(22,23)24/h4-9,27H,1-3H3,(H,26,29)
InChIKeyCXFDPDBEKDMISH-UHFFFAOYSA-N
MW423.37 g/mol
LogP4.33
Rot. Bonds5

About methyl 4-[[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]amino]-2-fluorobenzoate

methyl 4-[[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]amino]-2-fluorobenzoate (PubChem CID 155928663) has the molecular formula C20H17F4N3O3 and a molecular weight of 423.37 g/mol. Its IUPAC name is methyl 4-[[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]amino]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]amino]-2-fluorobenzoate
PubChem CID155928663
Molecular FormulaC20H17F4N3O3
Molecular Weight423.37 g/mol
Exact Mass423.12
IUPAC Namemethyl 4-[[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]amino]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(NC(C)(C)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1F
InChIInChI=1S/C20H17F4N3O3/c1-19(2,27-13-6-7-14(16(21)9-13)17(28)30-3)18(29)26-12-5-4-11(10-25)15(8-12)20(22,23)24/h4-9,27H,1-3H3,(H,26,29)
InChIKeyCXFDPDBEKDMISH-UHFFFAOYSA-N
XLogP4.33
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]amino]-2-fluorobenzoate 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

N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-(dimethylamino)ethoxy]anilino]-2-methylpropanamide
CID 71566634
N-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]pyridine-4-carboxamide
CID 139824599
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(3,4-difluoropyrazol-1-yl)-2-methylpropanamide
CID 146513802
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-hydroxy-2-methylpropanamide
CID 71046957
3-(4-chlorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 67311921
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-ethylphenoxy)-2-hydroxy-2-methylpropanamide
CID 166112142
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide
CID 42604835
(2R)-2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide
CID 46893554
(2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-2-methylpropanoic acid
CID 66980891
3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 65483573
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylthiourea
CID 116509070

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]amino]-2-fluorobenzoate?
The IUPAC name of methyl 4-[[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]amino]-2-fluorobenzoate (CID 155928663) is methyl 4-[[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]amino]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]amino]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]amino]-2-fluorobenzoate is COC(=O)c1ccc(NC(C)(C)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1F.
What is the InChIKey of methyl 4-[[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]amino]-2-fluorobenzoate?
The InChIKey is CXFDPDBEKDMISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N3O3/c1-19(2,27-13-6-7-14(16(21)9-13)17(28)30-3)18(29)26-12-5-4-11(10-25)15(8-12)20(22,23)24/h4-9,27H,1-3H3,(H,26,29).
What are the key properties of methyl 4-[[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]amino]-2-fluorobenzoate?
methyl 4-[[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]amino]-2-fluorobenzoate has a molecular weight of 423.37 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]amino]-2-fluorobenzoate is sourced from PubChem (CID 155928663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).