ethyl 4-[[3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]benzoate

C23H26F3N3O4 — CID 42707289

IUPACethyl 4-[[3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(NC(=O)Nc2cccc(C(F)(F)F)c2)C(C)CC)cc1
InChIInChI=1S/C23H26F3N3O4/c1-4-14(3)19(20(30)27-17-11-9-15(10-12-17)21(31)33-5-2)29-22(32)28-18-8-6-7-16(13-18)23(24,25)26/h6-14,19H,4-5H2,1-3H3,(H,27,30)(H2,28,29,32)
InChIKeyFVTJCKILXCCREG-UHFFFAOYSA-N
MW465.47 g/mol
LogP5.06
Rot. Bonds8

About ethyl 4-[[3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]benzoate

ethyl 4-[[3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]benzoate (PubChem CID 42707289) has the molecular formula C23H26F3N3O4 and a molecular weight of 465.47 g/mol. Its IUPAC name is ethyl 4-[[3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]benzoate
PubChem CID42707289
Molecular FormulaC23H26F3N3O4
Molecular Weight465.47 g/mol
Exact Mass465.19
IUPAC Nameethyl 4-[[3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(NC(=O)Nc2cccc(C(F)(F)F)c2)C(C)CC)cc1
InChIInChI=1S/C23H26F3N3O4/c1-4-14(3)19(20(30)27-17-11-9-15(10-12-17)21(31)33-5-2)29-22(32)28-18-8-6-7-16(13-18)23(24,25)26/h6-14,19H,4-5H2,1-3H3,(H,27,30)(H2,28,29,32)
InChIKeyFVTJCKILXCCREG-UHFFFAOYSA-N
XLogP5.06
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.47
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[[3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]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

N-[(2S,3S)-3-methyl-1-oxo-1-[3-(trifluoromethyl)anilino]pentan-2-yl]benzamide
CID 9138725
ethyl 4-[[3-methyl-2-[(2-methylphenyl)carbamoylamino]pentanoyl]amino]benzoate
CID 42707295
(2S,3S)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanamide
CID 93100571
2-amino-3-methyl-N-[3-(trifluoromethyl)phenyl]pentanamide
CID 24706834
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 4-acetamidobenzoate
CID 3520377
ethyl 4-[[(2S,3R)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]carbamoylamino]benzoate
CID 93100362
ethyl 4-[[2-(furan-2-carbonylamino)-3-methylpentanoyl]amino]benzoate
CID 45076855
ethyl 4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate
CID 1298541
ethyl 4-[[2-(cyclobutanecarbonylamino)-3-methylpentanoyl]amino]benzoate
CID 42705989
(2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate
CID 2025588
ethyl 4-[(3-ethylphenyl)carbamoylamino]benzoate
CID 46859843
3-(ethylamino)-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 62853406

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]benzoate (CID 42707289) is ethyl 4-[[3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(NC(=O)Nc2cccc(C(F)(F)F)c2)C(C)CC)cc1.
What is the InChIKey of ethyl 4-[[3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]benzoate?
The InChIKey is FVTJCKILXCCREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O4/c1-4-14(3)19(20(30)27-17-11-9-15(10-12-17)21(31)33-5-2)29-22(32)28-18-8-6-7-16(13-18)23(24,25)26/h6-14,19H,4-5H2,1-3H3,(H,27,30)(H2,28,29,32).
What are the key properties of ethyl 4-[[3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]benzoate?
ethyl 4-[[3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]benzoate has a molecular weight of 465.47 g/mol, XLogP of 5.06, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]benzoate is sourced from PubChem (CID 42707289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).