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

C81H55ClF18N12O9 — CID 157362373

About (3-amino-2,5,6-trifluorophenyl)-(3-morpholin-4-ylquinoxalin-6-yl)methanone;3-(trifluoromethyl)benzoyl chloride;bis(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;bis(3-(trifluoromethyl)-N-[2,4,5-trifluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]benzamide) (PubChem CID 157362373) has the molecular formula C81H55ClF18N12O9 and a molecular weight of 1717.82 g/mol. Its IUPAC name is (3-amino-2,5,6-trifluorophenyl)-(3-morpholin-4-ylquinoxalin-6-yl)methanone;3-(trifluoromethyl)benzoyl chloride;bis(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;bis(3-(trifluoromethyl)-N-[2,4,5-trifluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]benzamide)
• PubChem CID: 157362373
• Molecular Formula: C81H55ClF18N12O9
• Molecular Weight: 1717.82 g/mol
• Exact Mass: 1716.36
• IUPAC Name: (3-amino-2,5,6-trifluorophenyl)-(3-morpholin-4-ylquinoxalin-6-yl)methanone;3-(trifluoromethyl)benzoyl chloride;bis(3-(trifluoromethyl)-N-[2,4,5-trifluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]benzamide)
• SMILES: 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.O=C(Nc1cc(F)c(F)c(C(=O)c2ccc3ncc(N4CCOCC4)nc3c2)c1F)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/2C27H18F6N4O3.C19H15F3N4O2.C8H4ClF3O/c2*28-17-12-20(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/h2*1-5,10-13H,6-9H2,(H,36,39);1-2,7-9H,3-6,23H2;1-4H
• InChIKey: BIUCMXRHIUCFCQ-UHFFFAOYSA-N
• XLogP: 16.55
• TPSA: 267.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1717.82
LogP ≤ 5	16.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

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'}

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;bis(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;bis(3-(trifluoromethyl)-N-[2,4,5-trifluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]benzamide) (CID 157362373) is (3-amino-2,5,6-trifluorophenyl)-(3-morpholin-4-ylquinoxalin-6-yl)methanone;3-(trifluoromethyl)benzoyl chloride;bis(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;bis(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;bis(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.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;bis(3-(trifluoromethyl)-N-[2,4,5-trifluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]benzamide)?

The InChIKey is BIUCMXRHIUCFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H18F6N4O3.C19H15F3N4O2.C8H4ClF3O/c2*28-17-12-20(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/h2*1-5,10-13H,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;bis(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;bis(3-(trifluoromethyl)-N-[2,4,5-trifluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]benzamide) has a molecular weight of 1717.82 g/mol, XLogP of 16.55, 14 rotatable bonds, 3 hydrogen bond donors, and 19 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;bis(3-(trifluoromethyl)-N-[2,4,5-trifluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]benzamide) is sourced from PubChem (CID 157362373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).