1-[(3-hydroxyoxetan-3-yl)methyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid

C20H15F3N4O6 — CID 155083821

IUPAC1-[(3-hydroxyoxetan-3-yl)methyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3o1)n2CC1(O)COC1
InChIInChI=1S/C20H15F3N4O6/c21-20(22,23)33-11-2-3-12-15(6-11)32-18(25-12)26-17-24-13-5-10(16(28)29)1-4-14(13)27(17)7-19(30)8-31-9-19/h1-6,30H,7-9H2,(H,28,29)(H,24,25,26)
InChIKeyGIGSABRYCXDMGM-UHFFFAOYSA-N
MW464.36 g/mol
LogP3.28
Rot. Bonds6

About 1-[(3-hydroxyoxetan-3-yl)methyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid

1-[(3-hydroxyoxetan-3-yl)methyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid (PubChem CID 155083821) has the molecular formula C20H15F3N4O6 and a molecular weight of 464.36 g/mol. Its IUPAC name is 1-[(3-hydroxyoxetan-3-yl)methyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(3-hydroxyoxetan-3-yl)methyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid
PubChem CID155083821
Molecular FormulaC20H15F3N4O6
Molecular Weight464.36 g/mol
Exact Mass464.09
IUPAC Name1-[(3-hydroxyoxetan-3-yl)methyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3o1)n2CC1(O)COC1
InChIInChI=1S/C20H15F3N4O6/c21-20(22,23)33-11-2-3-12-15(6-11)32-18(25-12)26-17-24-13-5-10(16(28)29)1-4-14(13)27(17)7-19(30)8-31-9-19/h1-6,30H,7-9H2,(H,28,29)(H,24,25,26)
InChIKeyGIGSABRYCXDMGM-UHFFFAOYSA-N
XLogP3.28
TPSA131.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.36
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

1-[2-amino-1-(2-methoxyethyl)benzimidazol-5-yl]ethanone;N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid
CID 165005865
1-methyl-N-(2-methylsulfonylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide
CID 155083834
carbon dioxide;N-[1-(oxolan-3-ylmethyl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine
CID 158516149
1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid
CID 155083643
ethyl 2-[(6-methoxy-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylate
CID 155083762
2-[[6-(difluoromethoxy)-1,3-benzoxazol-2-yl]amino]-N-(2-methoxyethyl)-1-methylbenzimidazole-5-carboxamide
CID 155083824
1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methyldecan-1-amine
CID 159190658
1-(2-fluoroethyl)-N-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 77106446
ethyl 2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylate
CID 155083767
1-[2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazol-5-yl]ethanone
CID 159959596
1-[(1R,5R)-3-(hydroxymethyl)-3,5-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid
CID 126481775
N-(1,4-dioxan-2-ylmethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 87360429

Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxyoxetan-3-yl)methyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-[(3-hydroxyoxetan-3-yl)methyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid (CID 155083821) is 1-[(3-hydroxyoxetan-3-yl)methyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-[(3-hydroxyoxetan-3-yl)methyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-[(3-hydroxyoxetan-3-yl)methyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3o1)n2CC1(O)COC1.
What is the InChIKey of 1-[(3-hydroxyoxetan-3-yl)methyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid?
The InChIKey is GIGSABRYCXDMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O6/c21-20(22,23)33-11-2-3-12-15(6-11)32-18(25-12)26-17-24-13-5-10(16(28)29)1-4-14(13)27(17)7-19(30)8-31-9-19/h1-6,30H,7-9H2,(H,28,29)(H,24,25,26).
What are the key properties of 1-[(3-hydroxyoxetan-3-yl)methyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid?
1-[(3-hydroxyoxetan-3-yl)methyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid has a molecular weight of 464.36 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxyoxetan-3-yl)methyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 155083821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).