2,6-dichloro-N-[2-(3-fluorophenyl)-2-(5-methyl-3-oxo-4H-quinoxalin-2-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide;2,2,2-trifluoroacetic acid

C29H22Cl2F4N6O4 — CID 121399187

IUPAC2,6-dichloro-N-[2-(3-fluorophenyl)-2-(5-methyl-3-oxo-4H-quinoxalin-2-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide;2,2,2-trifluoroacetic acid
SMILESCc1ncn(-c2cc(Cl)c(C(=O)NCC(c3cccc(F)c3)c3nc4cccc(C)c4[nH]c3=O)c(Cl)c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H21Cl2FN6O2.C2HF3O2/c1-14-5-3-8-22-24(14)34-27(38)25(33-22)19(16-6-4-7-17(30)9-16)12-31-26(37)23-20(28)10-18(11-21(23)29)36-13-32-15(2)35-36;3-2(4,5)1(6)7/h3-11,13,19H,12H2,1-2H3,(H,31,37)(H,34,38);(H,6,7)
InChIKeyVISRULZOYFIYPF-UHFFFAOYSA-N
MW665.43 g/mol
LogP5.76
Rot. Bonds6

About 2,6-dichloro-N-[2-(3-fluorophenyl)-2-(5-methyl-3-oxo-4H-quinoxalin-2-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide;2,2,2-trifluoroacetic acid

2,6-dichloro-N-[2-(3-fluorophenyl)-2-(5-methyl-3-oxo-4H-quinoxalin-2-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 121399187) has the molecular formula C29H22Cl2F4N6O4 and a molecular weight of 665.43 g/mol. Its IUPAC name is 2,6-dichloro-N-[2-(3-fluorophenyl)-2-(5-methyl-3-oxo-4H-quinoxalin-2-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2,6-dichloro-N-[2-(3-fluorophenyl)-2-(5-methyl-3-oxo-4H-quinoxalin-2-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID121399187
Molecular FormulaC29H22Cl2F4N6O4
Molecular Weight665.43 g/mol
Exact Mass664.10
IUPAC Name2,6-dichloro-N-[2-(3-fluorophenyl)-2-(5-methyl-3-oxo-4H-quinoxalin-2-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide;2,2,2-trifluoroacetic acid
SMILESCc1ncn(-c2cc(Cl)c(C(=O)NCC(c3cccc(F)c3)c3nc4cccc(C)c4[nH]c3=O)c(Cl)c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H21Cl2FN6O2.C2HF3O2/c1-14-5-3-8-22-24(14)34-27(38)25(33-22)19(16-6-4-7-17(30)9-16)12-31-26(37)23-20(28)10-18(11-21(23)29)36-13-32-15(2)35-36;3-2(4,5)1(6)7/h3-11,13,19H,12H2,1-2H3,(H,31,37)(H,34,38);(H,6,7)
InChIKeyVISRULZOYFIYPF-UHFFFAOYSA-N
XLogP5.76
TPSA142.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.43
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2,6-dichloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 137028369
2,6-dichloro-N-[(2R)-2-(8-fluoro-5-methylquinolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 121399185
2,6-dichloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-1H-quinolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 121399249
US10189819, Example 102
CID 138403912
US10189819, Example 103
CID 138403913
US10189819, Example 111
CID 138403920
US10189819, Example 116
CID 138403921
3-[(2-chloro-4-fluorobenzoyl)amino]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 89370699
4-[[2,6-Dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-2-oxobutanoic acid
CID 121399068
3-[[2,6-Dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(3-fluorophenyl)propanoic acid
CID 121399099
2,6-dichloro-N-[2-(3-fluorophenyl)-2-(5-methyl-3-oxo-4H-quinoxalin-2-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 121399188
2,6-dichloro-N-[2-(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 121407233

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[2-(3-fluorophenyl)-2-(5-methyl-3-oxo-4H-quinoxalin-2-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2,6-dichloro-N-[2-(3-fluorophenyl)-2-(5-methyl-3-oxo-4H-quinoxalin-2-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide;2,2,2-trifluoroacetic acid (CID 121399187) is 2,6-dichloro-N-[2-(3-fluorophenyl)-2-(5-methyl-3-oxo-4H-quinoxalin-2-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2,6-dichloro-N-[2-(3-fluorophenyl)-2-(5-methyl-3-oxo-4H-quinoxalin-2-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2,6-dichloro-N-[2-(3-fluorophenyl)-2-(5-methyl-3-oxo-4H-quinoxalin-2-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide;2,2,2-trifluoroacetic acid is Cc1ncn(-c2cc(Cl)c(C(=O)NCC(c3cccc(F)c3)c3nc4cccc(C)c4[nH]c3=O)c(Cl)c2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2,6-dichloro-N-[2-(3-fluorophenyl)-2-(5-methyl-3-oxo-4H-quinoxalin-2-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is VISRULZOYFIYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2FN6O2.C2HF3O2/c1-14-5-3-8-22-24(14)34-27(38)25(33-22)19(16-6-4-7-17(30)9-16)12-31-26(37)23-20(28)10-18(11-21(23)29)36-13-32-15(2)35-36;3-2(4,5)1(6)7/h3-11,13,19H,12H2,1-2H3,(H,31,37)(H,34,38);(H,6,7).
What are the key properties of 2,6-dichloro-N-[2-(3-fluorophenyl)-2-(5-methyl-3-oxo-4H-quinoxalin-2-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide;2,2,2-trifluoroacetic acid?
2,6-dichloro-N-[2-(3-fluorophenyl)-2-(5-methyl-3-oxo-4H-quinoxalin-2-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 665.43 g/mol, XLogP of 5.76, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[2-(3-fluorophenyl)-2-(5-methyl-3-oxo-4H-quinoxalin-2-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 121399187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).