carbon dioxide;N-[1-(oxolan-3-ylmethyl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine

C21H17F3N4O5 — CID 158516149

IUPACcarbon dioxide;N-[1-(oxolan-3-ylmethyl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine
SMILESFC(F)(F)Oc1ccc2nc(Nc3nc4ccccc4n3CC3CCOC3)oc2c1.O=C=O
InChIInChI=1S/C20H17F3N4O3.CO2/c21-20(22,23)30-13-5-6-15-17(9-13)29-19(25-15)26-18-24-14-3-1-2-4-16(14)27(18)10-12-7-8-28-11-12;2-1-3/h1-6,9,12H,7-8,10-11H2,(H,24,25,26);
InChIKeyHLQLXQYWTPZVSW-UHFFFAOYSA-N
MW462.38 g/mol
LogP4.27
Rot. Bonds5

About carbon dioxide;N-[1-(oxolan-3-ylmethyl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine

carbon dioxide;N-[1-(oxolan-3-ylmethyl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine (PubChem CID 158516149) has the molecular formula C21H17F3N4O5 and a molecular weight of 462.38 g/mol. Its IUPAC name is carbon dioxide;N-[1-(oxolan-3-ylmethyl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Namecarbon dioxide;N-[1-(oxolan-3-ylmethyl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine
PubChem CID158516149
Molecular FormulaC21H17F3N4O5
Molecular Weight462.38 g/mol
Exact Mass462.12
IUPAC Namecarbon dioxide;N-[1-(oxolan-3-ylmethyl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine
SMILESFC(F)(F)Oc1ccc2nc(Nc3nc4ccccc4n3CC3CCOC3)oc2c1.O=C=O
InChIInChI=1S/C20H17F3N4O3.CO2/c21-20(22,23)30-13-5-6-15-17(9-13)29-19(25-15)26-18-24-14-3-1-2-4-16(14)27(18)10-12-7-8-28-11-12;2-1-3/h1-6,9,12H,7-8,10-11H2,(H,24,25,26);
InChIKeyHLQLXQYWTPZVSW-UHFFFAOYSA-N
XLogP4.27
TPSA108.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(3-hydroxyoxetan-3-yl)methyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid
CID 155083821
carbon dioxide;6-fluoro-N-(1-methylbenzimidazol-2-yl)-1,3-benzoxazol-2-amine
CID 159576565
3-[[(3R)-oxan-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one
CID 154613042
1-methyl-N-(2-methylsulfonylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide
CID 155083834
3-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one
CID 142412704
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
N-(oxan-4-ylmethyl)-1,3-benzoxazol-2-amine
CID 62351549
1-(oxan-4-ylmethyl)benzimidazol-2-amine
CID 63712640
1-(2-methoxyethyl)-N-[6-(trifluoromethoxy)-1H-indol-2-yl]benzimidazol-2-amine
CID 165083672
N-butyl-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-amine
CID 137474559
2-methyl-3-(oxolan-3-ylmethyl)benzimidazole-5-carboxylic acid
CID 82791400
N-(1-methylbenzimidazol-2-yl)-5-(trifluoromethoxy)-1,3-benzothiazol-2-amine
CID 130297051

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;N-[1-(oxolan-3-ylmethyl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine?
The IUPAC name of carbon dioxide;N-[1-(oxolan-3-ylmethyl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine (CID 158516149) is carbon dioxide;N-[1-(oxolan-3-ylmethyl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine.
What is the SMILES notation for carbon dioxide;N-[1-(oxolan-3-ylmethyl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine?
The canonical SMILES for carbon dioxide;N-[1-(oxolan-3-ylmethyl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine is FC(F)(F)Oc1ccc2nc(Nc3nc4ccccc4n3CC3CCOC3)oc2c1.O=C=O.
What is the InChIKey of carbon dioxide;N-[1-(oxolan-3-ylmethyl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine?
The InChIKey is HLQLXQYWTPZVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3.CO2/c21-20(22,23)30-13-5-6-15-17(9-13)29-19(25-15)26-18-24-14-3-1-2-4-16(14)27(18)10-12-7-8-28-11-12;2-1-3/h1-6,9,12H,7-8,10-11H2,(H,24,25,26);.
What are the key properties of carbon dioxide;N-[1-(oxolan-3-ylmethyl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine?
carbon dioxide;N-[1-(oxolan-3-ylmethyl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine has a molecular weight of 462.38 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;N-[1-(oxolan-3-ylmethyl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 158516149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).