[2-(3,4-dichloroanilino)-2-oxoethyl] 3-fluoro-4-(2-morpholin-4-ylethylamino)benzoate;2,2,2-trifluoroacetic acid

C23H23Cl2F4N3O6 — CID 167809506

IUPAC[2-(3,4-dichloroanilino)-2-oxoethyl] 3-fluoro-4-(2-morpholin-4-ylethylamino)benzoate;2,2,2-trifluoroacetic acid
SMILESO=C(COC(=O)c1ccc(NCCN2CCOCC2)c(F)c1)Nc1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22Cl2FN3O4.C2HF3O2/c22-16-3-2-15(12-17(16)23)26-20(28)13-31-21(29)14-1-4-19(18(24)11-14)25-5-6-27-7-9-30-10-8-27;3-2(4,5)1(6)7/h1-4,11-12,25H,5-10,13H2,(H,26,28);(H,6,7)
InChIKeyZAGSLQVZOJMLGA-UHFFFAOYSA-N
MW584.35 g/mol
LogP4.31
Rot. Bonds8

About [2-(3,4-dichloroanilino)-2-oxoethyl] 3-fluoro-4-(2-morpholin-4-ylethylamino)benzoate;2,2,2-trifluoroacetic acid

[2-(3,4-dichloroanilino)-2-oxoethyl] 3-fluoro-4-(2-morpholin-4-ylethylamino)benzoate;2,2,2-trifluoroacetic acid (PubChem CID 167809506) has the molecular formula C23H23Cl2F4N3O6 and a molecular weight of 584.35 g/mol. Its IUPAC name is [2-(3,4-dichloroanilino)-2-oxoethyl] 3-fluoro-4-(2-morpholin-4-ylethylamino)benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[2-(3,4-dichloroanilino)-2-oxoethyl] 3-fluoro-4-(2-morpholin-4-ylethylamino)benzoate;2,2,2-trifluoroacetic acid
PubChem CID167809506
Molecular FormulaC23H23Cl2F4N3O6
Molecular Weight584.35 g/mol
Exact Mass583.09
IUPAC Name[2-(3,4-dichloroanilino)-2-oxoethyl] 3-fluoro-4-(2-morpholin-4-ylethylamino)benzoate;2,2,2-trifluoroacetic acid
SMILESO=C(COC(=O)c1ccc(NCCN2CCOCC2)c(F)c1)Nc1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22Cl2FN3O4.C2HF3O2/c22-16-3-2-15(12-17(16)23)26-20(28)13-31-21(29)14-1-4-19(18(24)11-14)25-5-6-27-7-9-30-10-8-27;3-2(4,5)1(6)7/h1-4,11-12,25H,5-10,13H2,(H,26,28);(H,6,7)
InChIKeyZAGSLQVZOJMLGA-UHFFFAOYSA-N
XLogP4.31
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.35
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3,4-dichloroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 8702259
3-fluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide
CID 43657809
4-chloro-2-fluoro-N-(2-morpholin-4-ylethyl)aniline
CID 60679405
[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 5016661
N-(3,4-dichlorophenyl)-4-(2-morpholin-4-ylethylamino)pyridine-2-carboxamide
CID 109207703
N-(3-chloro-4-fluorophenyl)-3-(2-morpholin-4-ylethylamino)propanamide
CID 109016791
(2-anilino-2-oxoethyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 55313339
[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-methoxy-4-methylbenzoate
CID 27985457
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417355
4-(3,4-dichloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 4860932
[2-(4-tert-butylanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 2535262
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378426

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichloroanilino)-2-oxoethyl] 3-fluoro-4-(2-morpholin-4-ylethylamino)benzoate;2,2,2-trifluoroacetic acid?
The IUPAC name of [2-(3,4-dichloroanilino)-2-oxoethyl] 3-fluoro-4-(2-morpholin-4-ylethylamino)benzoate;2,2,2-trifluoroacetic acid (CID 167809506) is [2-(3,4-dichloroanilino)-2-oxoethyl] 3-fluoro-4-(2-morpholin-4-ylethylamino)benzoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [2-(3,4-dichloroanilino)-2-oxoethyl] 3-fluoro-4-(2-morpholin-4-ylethylamino)benzoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [2-(3,4-dichloroanilino)-2-oxoethyl] 3-fluoro-4-(2-morpholin-4-ylethylamino)benzoate;2,2,2-trifluoroacetic acid is O=C(COC(=O)c1ccc(NCCN2CCOCC2)c(F)c1)Nc1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F.
What is the InChIKey of [2-(3,4-dichloroanilino)-2-oxoethyl] 3-fluoro-4-(2-morpholin-4-ylethylamino)benzoate;2,2,2-trifluoroacetic acid?
The InChIKey is ZAGSLQVZOJMLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2FN3O4.C2HF3O2/c22-16-3-2-15(12-17(16)23)26-20(28)13-31-21(29)14-1-4-19(18(24)11-14)25-5-6-27-7-9-30-10-8-27;3-2(4,5)1(6)7/h1-4,11-12,25H,5-10,13H2,(H,26,28);(H,6,7).
What are the key properties of [2-(3,4-dichloroanilino)-2-oxoethyl] 3-fluoro-4-(2-morpholin-4-ylethylamino)benzoate;2,2,2-trifluoroacetic acid?
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-fluoro-4-(2-morpholin-4-ylethylamino)benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 584.35 g/mol, XLogP of 4.31, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichloroanilino)-2-oxoethyl] 3-fluoro-4-(2-morpholin-4-ylethylamino)benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167809506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).