[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-amino-4-fluorobenzoate

C20H19F4N3O4 — CID 27997827

IUPAC[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-amino-4-fluorobenzoate
SMILESNc1cc(F)ccc1C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C20H19F4N3O4/c21-13-2-3-14(15(25)10-13)19(29)31-11-18(28)26-16-9-12(20(22,23)24)1-4-17(16)27-5-7-30-8-6-27/h1-4,9-10H,5-8,11,25H2,(H,26,28)
InChIKeyRLUBPSQEJJWVOE-UHFFFAOYSA-N
MW441.38 g/mol
LogP3.06
Rot. Bonds5

About [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-amino-4-fluorobenzoate

[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-amino-4-fluorobenzoate (PubChem CID 27997827) has the molecular formula C20H19F4N3O4 and a molecular weight of 441.38 g/mol. Its IUPAC name is [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-amino-4-fluorobenzoate.

Molecular Properties

Compound Name[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-amino-4-fluorobenzoate
PubChem CID27997827
Molecular FormulaC20H19F4N3O4
Molecular Weight441.38 g/mol
Exact Mass441.13
IUPAC Name[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-amino-4-fluorobenzoate
SMILESNc1cc(F)ccc1C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C20H19F4N3O4/c21-13-2-3-14(15(25)10-13)19(29)31-11-18(28)26-16-9-12(20(22,23)24)1-4-17(16)27-5-7-30-8-6-27/h1-4,9-10H,5-8,11,25H2,(H,26,28)
InChIKeyRLUBPSQEJJWVOE-UHFFFAOYSA-N
XLogP3.06
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.38
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] naphthalene-1-carboxylate
CID 2437347
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-phenoxybenzoate
CID 2365859
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2365764
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-benzoylbenzoate
CID 2485763
2-(4-fluorophenoxy)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 7892012
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-methoxyacetate
CID 7669566
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 4855837
2-(3-fluorophenoxy)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 7551397
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 16508845
2-(4-ethylphenoxy)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 3921183
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2392065
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 42983757

Frequently Asked Questions

What is the IUPAC name of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-amino-4-fluorobenzoate?
The IUPAC name of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-amino-4-fluorobenzoate (CID 27997827) is [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-amino-4-fluorobenzoate.
What is the SMILES notation for [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-amino-4-fluorobenzoate?
The canonical SMILES for [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-amino-4-fluorobenzoate is Nc1cc(F)ccc1C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1.
What is the InChIKey of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-amino-4-fluorobenzoate?
The InChIKey is RLUBPSQEJJWVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N3O4/c21-13-2-3-14(15(25)10-13)19(29)31-11-18(28)26-16-9-12(20(22,23)24)1-4-17(16)27-5-7-30-8-6-27/h1-4,9-10H,5-8,11,25H2,(H,26,28).
What are the key properties of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-amino-4-fluorobenzoate?
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-amino-4-fluorobenzoate has a molecular weight of 441.38 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-amino-4-fluorobenzoate is sourced from PubChem (CID 27997827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).