(3-amino-2,5,6-trifluorophenyl)-(3-morpholin-4-ylquinoxalin-6-yl)methanone;3-(trifluoromethyl)benzoyl chloride;3-(trifluoromethyl)-N-[2,4,5-trifluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]benzamide

C54H37ClF12N8O6 — CID 159642089

IUPAC(3-amino-2,5,6-trifluorophenyl)-(3-morpholin-4-ylquinoxalin-6-yl)methanone;3-(trifluoromethyl)benzoyl chloride;3-(trifluoromethyl)-N-[2,4,5-trifluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]benzamide
SMILESNc1cc(F)c(F)c(C(=O)c2ccc3ncc(N4CCOCC4)nc3c2)c1F.O=C(Cl)c1cccc(C(F)(F)F)c1.O=C(Nc1cc(F)c(F)c(C(=O)c2ccc3ncc(N4CCOCC4)nc3c2)c1F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H18F6N4O3.C19H15F3N4O2.C8H4ClF3O/c28-17-12-20(36-26(39)15-2-1-3-16(10-15)27(31,32)33)24(30)22(23(17)29)25(38)14-4-5-18-19(11-14)35-21(13-34-18)37-6-8-40-9-7-37;20-11-8-12(23)18(22)16(17(11)21)19(27)10-1-2-13-14(7-10)25-15(9-24-13)26-3-5-28-6-4-26;9-7(13)5-2-1-3-6(4-5)8(10,11)12/h1-5,10-13H,6-9H2,(H,36,39);1-2,7-9H,3-6,23H2;1-4H
InChIKeyMQMHIQNCEXALKJ-UHFFFAOYSA-N
MW1157.37 g/mol
LogP11.17
Rot. Bonds9

About (3-amino-2,5,6-trifluorophenyl)-(3-morpholin-4-ylquinoxalin-6-yl)methanone;3-(trifluoromethyl)benzoyl chloride;3-(trifluoromethyl)-N-[2,4,5-trifluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]benzamide

(3-amino-2,5,6-trifluorophenyl)-(3-morpholin-4-ylquinoxalin-6-yl)methanone;3-(trifluoromethyl)benzoyl chloride;3-(trifluoromethyl)-N-[2,4,5-trifluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]benzamide (PubChem CID 159642089) has the molecular formula C54H37ClF12N8O6 and a molecular weight of 1157.37 g/mol. Its IUPAC name is (3-amino-2,5,6-trifluorophenyl)-(3-morpholin-4-ylquinoxalin-6-yl)methanone;3-(trifluoromethyl)benzoyl chloride;3-(trifluoromethyl)-N-[2,4,5-trifluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name(3-amino-2,5,6-trifluorophenyl)-(3-morpholin-4-ylquinoxalin-6-yl)methanone;3-(trifluoromethyl)benzoyl chloride;3-(trifluoromethyl)-N-[2,4,5-trifluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]benzamide
PubChem CID159642089
Molecular FormulaC54H37ClF12N8O6
Molecular Weight1157.37 g/mol
Exact Mass1156.23
IUPAC Name(3-amino-2,5,6-trifluorophenyl)-(3-morpholin-4-ylquinoxalin-6-yl)methanone;3-(trifluoromethyl)benzoyl chloride;3-(trifluoromethyl)-N-[2,4,5-trifluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]benzamide
SMILESNc1cc(F)c(F)c(C(=O)c2ccc3ncc(N4CCOCC4)nc3c2)c1F.O=C(Cl)c1cccc(C(F)(F)F)c1.O=C(Nc1cc(F)c(F)c(C(=O)c2ccc3ncc(N4CCOCC4)nc3c2)c1F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H18F6N4O3.C19H15F3N4O2.C8H4ClF3O/c28-17-12-20(36-26(39)15-2-1-3-16(10-15)27(31,32)33)24(30)22(23(17)29)25(38)14-4-5-18-19(11-14)35-21(13-34-18)37-6-8-40-9-7-37;20-11-8-12(23)18(22)16(17(11)21)19(27)10-1-2-13-14(7-10)25-15(9-24-13)26-3-5-28-6-4-26;9-7(13)5-2-1-3-6(4-5)8(10,11)12/h1-5,10-13H,6-9H2,(H,36,39);1-2,7-9H,3-6,23H2;1-4H
InChIKeyMQMHIQNCEXALKJ-UHFFFAOYSA-N
XLogP11.17
TPSA182.83 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001157.37
LogP ≤ 511.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (3-amino-2,5,6-trifluorophenyl)-(3-morpholin-4-ylquinoxalin-6-yl)methanone;3-(trifluoromethyl)benzoyl chloride;3-(trifluoromethyl)-N-[2,4,5-trifluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]benzamide with MolForge

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Related Compounds

8-[1-(3,5-difluoroanilino)ethyl]-N-[2-(dimethylamino)ethyl]-2-morpholin-4-ylquinoxaline-6-carboxamide
CID 129029978
8-[(1R)-1-(3,5-difluoroanilino)ethyl]-N-[2-(dimethylamino)ethyl]-2-morpholin-4-ylquinoxaline-6-carboxamide
CID 129029979
8-[1-(3-fluoroanilino)ethyl]-N-[2-(methylamino)ethyl]-2-morpholin-4-ylquinoxaline-6-carboxamide
CID 129030093
N-[2-(dimethylamino)ethyl]-8-[(3-fluoro-2-methylanilino)methyl]-2-morpholin-4-ylquinoxaline-6-carboxamide
CID 129030181
[8-[1-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-morpholin-4-ylquinoxalin-6-yl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone
CID 145960355
8-[(1S)-1-(3,5-difluoroanilino)ethyl]-N-[2-(dimethylamino)ethyl]-2-morpholin-4-ylquinoxaline-6-carboxamide
CID 129030078
US8653087, III-393
CID 68036171
US8653087, III-534
CID 68036365
1-[4-Fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 71532783
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[4-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea
CID 71532843
1-[3-(3-Morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 71532895
1-(3-Fluorophenyl)-3-(3-(3-morpholinoquinoxaline-6-carbonyl)phenyl)urea
CID 71532955

Frequently Asked Questions

What is the IUPAC name of (3-amino-2,5,6-trifluorophenyl)-(3-morpholin-4-ylquinoxalin-6-yl)methanone;3-(trifluoromethyl)benzoyl chloride;3-(trifluoromethyl)-N-[2,4,5-trifluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]benzamide?
The IUPAC name of (3-amino-2,5,6-trifluorophenyl)-(3-morpholin-4-ylquinoxalin-6-yl)methanone;3-(trifluoromethyl)benzoyl chloride;3-(trifluoromethyl)-N-[2,4,5-trifluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]benzamide (CID 159642089) is (3-amino-2,5,6-trifluorophenyl)-(3-morpholin-4-ylquinoxalin-6-yl)methanone;3-(trifluoromethyl)benzoyl chloride;3-(trifluoromethyl)-N-[2,4,5-trifluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]benzamide.
What is the SMILES notation for (3-amino-2,5,6-trifluorophenyl)-(3-morpholin-4-ylquinoxalin-6-yl)methanone;3-(trifluoromethyl)benzoyl chloride;3-(trifluoromethyl)-N-[2,4,5-trifluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]benzamide?
The canonical SMILES for (3-amino-2,5,6-trifluorophenyl)-(3-morpholin-4-ylquinoxalin-6-yl)methanone;3-(trifluoromethyl)benzoyl chloride;3-(trifluoromethyl)-N-[2,4,5-trifluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]benzamide is Nc1cc(F)c(F)c(C(=O)c2ccc3ncc(N4CCOCC4)nc3c2)c1F.O=C(Cl)c1cccc(C(F)(F)F)c1.O=C(Nc1cc(F)c(F)c(C(=O)c2ccc3ncc(N4CCOCC4)nc3c2)c1F)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3-amino-2,5,6-trifluorophenyl)-(3-morpholin-4-ylquinoxalin-6-yl)methanone;3-(trifluoromethyl)benzoyl chloride;3-(trifluoromethyl)-N-[2,4,5-trifluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]benzamide?
The InChIKey is MQMHIQNCEXALKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F6N4O3.C19H15F3N4O2.C8H4ClF3O/c28-17-12-20(36-26(39)15-2-1-3-16(10-15)27(31,32)33)24(30)22(23(17)29)25(38)14-4-5-18-19(11-14)35-21(13-34-18)37-6-8-40-9-7-37;20-11-8-12(23)18(22)16(17(11)21)19(27)10-1-2-13-14(7-10)25-15(9-24-13)26-3-5-28-6-4-26;9-7(13)5-2-1-3-6(4-5)8(10,11)12/h1-5,10-13H,6-9H2,(H,36,39);1-2,7-9H,3-6,23H2;1-4H.
What are the key properties of (3-amino-2,5,6-trifluorophenyl)-(3-morpholin-4-ylquinoxalin-6-yl)methanone;3-(trifluoromethyl)benzoyl chloride;3-(trifluoromethyl)-N-[2,4,5-trifluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]benzamide?
(3-amino-2,5,6-trifluorophenyl)-(3-morpholin-4-ylquinoxalin-6-yl)methanone;3-(trifluoromethyl)benzoyl chloride;3-(trifluoromethyl)-N-[2,4,5-trifluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]benzamide has a molecular weight of 1157.37 g/mol, XLogP of 11.17, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,5,6-trifluorophenyl)-(3-morpholin-4-ylquinoxalin-6-yl)methanone;3-(trifluoromethyl)benzoyl chloride;3-(trifluoromethyl)-N-[2,4,5-trifluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]benzamide is sourced from PubChem (CID 159642089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).