5-[[6-chloro-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-5-ium-7-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate

C25H20ClF3N4O6 — CID 68659483

IUPAC5-[[6-chloro-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-5-ium-7-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate
SMILESCc1ccc(Oc2nc3cc(-c4c[nH+]c5c(c4)OCCN5C)c(Cl)cc3[nH]2)cc1C(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H19ClN4O4.C2HF3O2/c1-12-3-4-14(8-15(12)22(29)30)32-23-26-18-9-16(17(24)10-19(18)27-23)13-7-20-21(25-11-13)28(2)5-6-31-20;3-2(4,5)1(6)7/h3-4,7-11H,5-6H2,1-2H3,(H,26,27)(H,29,30);(H,6,7)
InChIKeyGJOAYLBDWUIKIR-UHFFFAOYSA-N
MW564.90 g/mol
LogP3.62
Rot. Bonds4

About 5-[[6-chloro-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-5-ium-7-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate

5-[[6-chloro-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-5-ium-7-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate (PubChem CID 68659483) has the molecular formula C25H20ClF3N4O6 and a molecular weight of 564.90 g/mol. Its IUPAC name is 5-[[6-chloro-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-5-ium-7-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name5-[[6-chloro-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-5-ium-7-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate
PubChem CID68659483
Molecular FormulaC25H20ClF3N4O6
Molecular Weight564.90 g/mol
Exact Mass564.10
IUPAC Name5-[[6-chloro-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-5-ium-7-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate
SMILESCc1ccc(Oc2nc3cc(-c4c[nH+]c5c(c4)OCCN5C)c(Cl)cc3[nH]2)cc1C(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H19ClN4O4.C2HF3O2/c1-12-3-4-14(8-15(12)22(29)30)32-23-26-18-9-16(17(24)10-19(18)27-23)13-7-20-21(25-11-13)28(2)5-6-31-20;3-2(4,5)1(6)7/h3-4,7-11H,5-6H2,1-2H3,(H,26,27)(H,29,30);(H,6,7)
InChIKeyGJOAYLBDWUIKIR-UHFFFAOYSA-N
XLogP3.62
TPSA141.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.90
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[[6-chloro-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-5-ium-7-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate with MolForge

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Launch Full Analysis

Related Compounds

5-((6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl)oxy)-2-methylbenzoic acid
CID 45256693
5-({6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)-1H-indol-5-yl]-1H-benzimidazol-2-yl}oxy)-2-methylbenzoic acid
CID 45256692
5-[[6-chloro-5-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid
CID 59267546
5-[[6-chloro-5-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267547
5-[[6-chloro-5-[4-(dimethylamino)-3-fluorophenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid
CID 59267571
5-[[6-chloro-5-[4-(dimethylamino)-3-fluorophenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267572
5-[[6-chloro-5-[4-[1-(difluoromethyl)-6-oxopyridin-3-yl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267580
5-[[6-chloro-5-[4-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267605
5-[[6-chloro-5-[1-(2,2,2-trifluoroethyl)indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267741
methyl 5-[[6-chloro-5-[4-[1-(difluoromethyl)-6-oxopyridin-3-yl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate
CID 59267771
5-[[6-chloro-5-[4-(hydroxymethyl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate
CID 68659453
5-[[6-chloro-5-(1-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-4-yl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate
CID 68659478

Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-5-ium-7-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate?
The IUPAC name of 5-[[6-chloro-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-5-ium-7-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate (CID 68659483) is 5-[[6-chloro-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-5-ium-7-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 5-[[6-chloro-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-5-ium-7-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 5-[[6-chloro-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-5-ium-7-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate is Cc1ccc(Oc2nc3cc(-c4c[nH+]c5c(c4)OCCN5C)c(Cl)cc3[nH]2)cc1C(=O)O.O=C([O-])C(F)(F)F.
What is the InChIKey of 5-[[6-chloro-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-5-ium-7-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate?
The InChIKey is GJOAYLBDWUIKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O4.C2HF3O2/c1-12-3-4-14(8-15(12)22(29)30)32-23-26-18-9-16(17(24)10-19(18)27-23)13-7-20-21(25-11-13)28(2)5-6-31-20;3-2(4,5)1(6)7/h3-4,7-11H,5-6H2,1-2H3,(H,26,27)(H,29,30);(H,6,7).
What are the key properties of 5-[[6-chloro-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-5-ium-7-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate?
5-[[6-chloro-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-5-ium-7-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate has a molecular weight of 564.90 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-chloro-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-5-ium-7-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 68659483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).