methyl 3-chloro-4-[1-[ethyl-[[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]carbamoyl]amino]ethyl]benzoate

C21H20ClF4N3O4 — CID 68730490

IUPACmethyl 3-chloro-4-[1-[ethyl-[[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]carbamoyl]amino]ethyl]benzoate
SMILESCCN(C(=O)NNC(=O)c1cc(F)cc(C(F)(F)F)c1)C(C)c1ccc(C(=O)OC)cc1Cl
InChIInChI=1S/C21H20ClF4N3O4/c1-4-29(11(2)16-6-5-12(9-17(16)22)19(31)33-3)20(32)28-27-18(30)13-7-14(21(24,25)26)10-15(23)8-13/h5-11H,4H2,1-3H3,(H,27,30)(H,28,32)
InChIKeyPJMOZXZTWUYPFS-UHFFFAOYSA-N
MW489.85 g/mol
LogP4.72
Rot. Bonds5

About methyl 3-chloro-4-[1-[ethyl-[[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]carbamoyl]amino]ethyl]benzoate

methyl 3-chloro-4-[1-[ethyl-[[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]carbamoyl]amino]ethyl]benzoate (PubChem CID 68730490) has the molecular formula C21H20ClF4N3O4 and a molecular weight of 489.85 g/mol. Its IUPAC name is methyl 3-chloro-4-[1-[ethyl-[[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]carbamoyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[1-[ethyl-[[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]carbamoyl]amino]ethyl]benzoate
PubChem CID68730490
Molecular FormulaC21H20ClF4N3O4
Molecular Weight489.85 g/mol
Exact Mass489.11
IUPAC Namemethyl 3-chloro-4-[1-[ethyl-[[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]carbamoyl]amino]ethyl]benzoate
SMILESCCN(C(=O)NNC(=O)c1cc(F)cc(C(F)(F)F)c1)C(C)c1ccc(C(=O)OC)cc1Cl
InChIInChI=1S/C21H20ClF4N3O4/c1-4-29(11(2)16-6-5-12(9-17(16)22)19(31)33-3)20(32)28-27-18(30)13-7-14(21(24,25)26)10-15(23)8-13/h5-11H,4H2,1-3H3,(H,27,30)(H,28,32)
InChIKeyPJMOZXZTWUYPFS-UHFFFAOYSA-N
XLogP4.72
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.85
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-chloro-4-[1-[ethyl-[[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]carbamoyl]amino]ethyl]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

methyl 3-chloro-4-[1-[[1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]cyclopropanecarbonyl]amino]ethyl]benzoate
CID 68727718
methyl 3-chloro-4-[2-[[ethyl-[3-fluoro-5-(trifluoromethyl)benzoyl]amino]carbamoylamino]ethyl]benzoate
CID 68730493
methyl 3-chloro-4-(dibromomethyl)benzoate
CID 68731754
methyl 4-[(1S)-1-acetamidoethyl]-3-chlorobenzoate
CID 58306484
3-fluoro-N-[(2R)-4-methylpentan-2-yl]-5-(trifluoromethyl)benzamide;methane
CID 162064632
3-fluoro-N-[(2R)-4-methylsulfonylbutan-2-yl]-5-(trifluoromethyl)benzamide
CID 59897074
methyl 4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylbenzoate
CID 46530264
undecyl 2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate
CID 91737201
N-[2-(ethylamino)ethyl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 119509675
methyl 4-[3-(2-chloro-4-methoxycarbonylphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carboxylate
CID 57421267
methyl 5-(2-chloro-5-fluoroanilino)-6-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate
CID 167512587
3-fluoro-N-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)benzamide
CID 71972456

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[1-[ethyl-[[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]carbamoyl]amino]ethyl]benzoate?
The IUPAC name of methyl 3-chloro-4-[1-[ethyl-[[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]carbamoyl]amino]ethyl]benzoate (CID 68730490) is methyl 3-chloro-4-[1-[ethyl-[[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]carbamoyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[1-[ethyl-[[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]carbamoyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 3-chloro-4-[1-[ethyl-[[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]carbamoyl]amino]ethyl]benzoate is CCN(C(=O)NNC(=O)c1cc(F)cc(C(F)(F)F)c1)C(C)c1ccc(C(=O)OC)cc1Cl.
What is the InChIKey of methyl 3-chloro-4-[1-[ethyl-[[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]carbamoyl]amino]ethyl]benzoate?
The InChIKey is PJMOZXZTWUYPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF4N3O4/c1-4-29(11(2)16-6-5-12(9-17(16)22)19(31)33-3)20(32)28-27-18(30)13-7-14(21(24,25)26)10-15(23)8-13/h5-11H,4H2,1-3H3,(H,27,30)(H,28,32).
What are the key properties of methyl 3-chloro-4-[1-[ethyl-[[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]carbamoyl]amino]ethyl]benzoate?
methyl 3-chloro-4-[1-[ethyl-[[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]carbamoyl]amino]ethyl]benzoate has a molecular weight of 489.85 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[1-[ethyl-[[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]carbamoyl]amino]ethyl]benzoate is sourced from PubChem (CID 68730490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).