N-(2-amino-2-oxoethyl)-3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzamide;3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoic acid

C46H34F6N6O6 — CID 87302237

IUPACN-(2-amino-2-oxoethyl)-3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzamide;3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoic acid
SMILESCn1c(Oc2cccc(C(F)(F)F)c2)nc2c(-c3cccc(C(=O)NCC(N)=O)c3)cccc21.Cn1c(Oc2cccc(C(F)(F)F)c2)nc2c(-c3cccc(C(=O)O)c3)cccc21
InChIInChI=1S/C24H19F3N4O3.C22H15F3N2O3/c1-31-19-10-4-9-18(14-5-2-6-15(11-14)22(33)29-13-20(28)32)21(19)30-23(31)34-17-8-3-7-16(12-17)24(25,26)27;1-27-18-10-4-9-17(13-5-2-6-14(11-13)20(28)29)19(18)26-21(27)30-16-8-3-7-15(12-16)22(23,24)25/h2-12H,13H2,1H3,(H2,28,32)(H,29,33);2-12H,1H3,(H,28,29)
InChIKeyYGRNARZWBJOCFZ-UHFFFAOYSA-N
MW880.80 g/mol
LogP10.02
Rot. Bonds10

About N-(2-amino-2-oxoethyl)-3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzamide;3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoic acid

N-(2-amino-2-oxoethyl)-3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzamide;3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoic acid (PubChem CID 87302237) has the molecular formula C46H34F6N6O6 and a molecular weight of 880.80 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzamide;3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoic acid.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzamide;3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoic acid
PubChem CID87302237
Molecular FormulaC46H34F6N6O6
Molecular Weight880.80 g/mol
Exact Mass880.24
IUPAC NameN-(2-amino-2-oxoethyl)-3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzamide;3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoic acid
SMILESCn1c(Oc2cccc(C(F)(F)F)c2)nc2c(-c3cccc(C(=O)NCC(N)=O)c3)cccc21.Cn1c(Oc2cccc(C(F)(F)F)c2)nc2c(-c3cccc(C(=O)O)c3)cccc21
InChIInChI=1S/C24H19F3N4O3.C22H15F3N2O3/c1-31-19-10-4-9-18(14-5-2-6-15(11-14)22(33)29-13-20(28)32)21(19)30-23(31)34-17-8-3-7-16(12-17)24(25,26)27;1-27-18-10-4-9-17(13-5-2-6-14(11-13)20(28)29)19(18)26-21(27)30-16-8-3-7-15(12-16)22(23,24)25/h2-12H,13H2,1H3,(H2,28,32)(H,29,33);2-12H,1H3,(H,28,29)
InChIKeyYGRNARZWBJOCFZ-UHFFFAOYSA-N
XLogP10.02
TPSA163.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.80
LogP ≤ 510.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-(2-amino-2-oxoethyl)-3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzamide;3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzamide;3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoic acid?
The IUPAC name of N-(2-amino-2-oxoethyl)-3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzamide;3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoic acid (CID 87302237) is N-(2-amino-2-oxoethyl)-3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzamide;3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoic acid.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzamide;3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoic acid?
The canonical SMILES for N-(2-amino-2-oxoethyl)-3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzamide;3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoic acid is Cn1c(Oc2cccc(C(F)(F)F)c2)nc2c(-c3cccc(C(=O)NCC(N)=O)c3)cccc21.Cn1c(Oc2cccc(C(F)(F)F)c2)nc2c(-c3cccc(C(=O)O)c3)cccc21.
What is the InChIKey of N-(2-amino-2-oxoethyl)-3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzamide;3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoic acid?
The InChIKey is YGRNARZWBJOCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O3.C22H15F3N2O3/c1-31-19-10-4-9-18(14-5-2-6-15(11-14)22(33)29-13-20(28)32)21(19)30-23(31)34-17-8-3-7-16(12-17)24(25,26)27;1-27-18-10-4-9-17(13-5-2-6-14(11-13)20(28)29)19(18)26-21(27)30-16-8-3-7-15(12-16)22(23,24)25/h2-12H,13H2,1H3,(H2,28,32)(H,29,33);2-12H,1H3,(H,28,29).
What are the key properties of N-(2-amino-2-oxoethyl)-3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzamide;3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoic acid?
N-(2-amino-2-oxoethyl)-3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzamide;3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoic acid has a molecular weight of 880.80 g/mol, XLogP of 10.02, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzamide;3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoic acid is sourced from PubChem (CID 87302237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).