3-(trifluoromethyl)-4-[2,4,5-trifluoro-3-(2-morpholin-2-ylquinoxaline-6-carbonyl)phenyl]benzamide

C27H18F6N4O3 — CID 174911328

IUPAC3-(trifluoromethyl)-4-[2,4,5-trifluoro-3-(2-morpholin-2-ylquinoxaline-6-carbonyl)phenyl]benzamide
SMILESNC(=O)c1ccc(-c2cc(F)c(F)c(C(=O)c3ccc4nc(C5CNCCO5)cnc4c3)c2F)c(C(F)(F)F)c1
InChIInChI=1S/C27H18F6N4O3/c28-17-9-15(14-3-1-13(26(34)39)7-16(14)27(31,32)33)23(29)22(24(17)30)25(38)12-2-4-18-19(8-12)36-10-20(37-18)21-11-35-5-6-40-21/h1-4,7-10,21,35H,5-6,11H2,(H2,34,39)
InChIKeyPOPLBKXZWJMVIJ-UHFFFAOYSA-N
MW560.45 g/mol
LogP4.72
Rot. Bonds5

About 3-(trifluoromethyl)-4-[2,4,5-trifluoro-3-(2-morpholin-2-ylquinoxaline-6-carbonyl)phenyl]benzamide

3-(trifluoromethyl)-4-[2,4,5-trifluoro-3-(2-morpholin-2-ylquinoxaline-6-carbonyl)phenyl]benzamide (PubChem CID 174911328) has the molecular formula C27H18F6N4O3 and a molecular weight of 560.45 g/mol. Its IUPAC name is 3-(trifluoromethyl)-4-[2,4,5-trifluoro-3-(2-morpholin-2-ylquinoxaline-6-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(trifluoromethyl)-4-[2,4,5-trifluoro-3-(2-morpholin-2-ylquinoxaline-6-carbonyl)phenyl]benzamide
PubChem CID174911328
Molecular FormulaC27H18F6N4O3
Molecular Weight560.45 g/mol
Exact Mass560.13
IUPAC Name3-(trifluoromethyl)-4-[2,4,5-trifluoro-3-(2-morpholin-2-ylquinoxaline-6-carbonyl)phenyl]benzamide
SMILESNC(=O)c1ccc(-c2cc(F)c(F)c(C(=O)c3ccc4nc(C5CNCCO5)cnc4c3)c2F)c(C(F)(F)F)c1
InChIInChI=1S/C27H18F6N4O3/c28-17-9-15(14-3-1-13(26(34)39)7-16(14)27(31,32)33)23(29)22(24(17)30)25(38)12-2-4-18-19(8-12)36-10-20(37-18)21-11-35-5-6-40-21/h1-4,7-10,21,35H,5-6,11H2,(H2,34,39)
InChIKeyPOPLBKXZWJMVIJ-UHFFFAOYSA-N
XLogP4.72
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.45
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-4-[2,4,5-trifluoro-3-(2-morpholin-2-ylquinoxaline-6-carbonyl)phenyl]benzamide?
The IUPAC name of 3-(trifluoromethyl)-4-[2,4,5-trifluoro-3-(2-morpholin-2-ylquinoxaline-6-carbonyl)phenyl]benzamide (CID 174911328) is 3-(trifluoromethyl)-4-[2,4,5-trifluoro-3-(2-morpholin-2-ylquinoxaline-6-carbonyl)phenyl]benzamide.
What is the SMILES notation for 3-(trifluoromethyl)-4-[2,4,5-trifluoro-3-(2-morpholin-2-ylquinoxaline-6-carbonyl)phenyl]benzamide?
The canonical SMILES for 3-(trifluoromethyl)-4-[2,4,5-trifluoro-3-(2-morpholin-2-ylquinoxaline-6-carbonyl)phenyl]benzamide is NC(=O)c1ccc(-c2cc(F)c(F)c(C(=O)c3ccc4nc(C5CNCCO5)cnc4c3)c2F)c(C(F)(F)F)c1.
What is the InChIKey of 3-(trifluoromethyl)-4-[2,4,5-trifluoro-3-(2-morpholin-2-ylquinoxaline-6-carbonyl)phenyl]benzamide?
The InChIKey is POPLBKXZWJMVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F6N4O3/c28-17-9-15(14-3-1-13(26(34)39)7-16(14)27(31,32)33)23(29)22(24(17)30)25(38)12-2-4-18-19(8-12)36-10-20(37-18)21-11-35-5-6-40-21/h1-4,7-10,21,35H,5-6,11H2,(H2,34,39).
What are the key properties of 3-(trifluoromethyl)-4-[2,4,5-trifluoro-3-(2-morpholin-2-ylquinoxaline-6-carbonyl)phenyl]benzamide?
3-(trifluoromethyl)-4-[2,4,5-trifluoro-3-(2-morpholin-2-ylquinoxaline-6-carbonyl)phenyl]benzamide has a molecular weight of 560.45 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-4-[2,4,5-trifluoro-3-(2-morpholin-2-ylquinoxaline-6-carbonyl)phenyl]benzamide is sourced from PubChem (CID 174911328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).