N-(2-methoxyethyl)-1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide

C21H20F3N5O4 — CID 155083613

IUPACN-(2-methoxyethyl)-1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCOCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OCC(F)(F)F)cc3o1)n2C
InChIInChI=1S/C21H20F3N5O4/c1-29-16-6-3-12(18(30)25-7-8-31-2)9-15(16)26-19(29)28-20-27-14-5-4-13(10-17(14)33-20)32-11-21(22,23)24/h3-6,9-10H,7-8,11H2,1-2H3,(H,25,30)(H,26,27,28)
InChIKeyQZVLAWMTHUDPAC-UHFFFAOYSA-N
MW463.42 g/mol
LogP3.78
Rot. Bonds8

About N-(2-methoxyethyl)-1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide

N-(2-methoxyethyl)-1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide (PubChem CID 155083613) has the molecular formula C21H20F3N5O4 and a molecular weight of 463.42 g/mol. Its IUPAC name is N-(2-methoxyethyl)-1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide
PubChem CID155083613
Molecular FormulaC21H20F3N5O4
Molecular Weight463.42 g/mol
Exact Mass463.15
IUPAC NameN-(2-methoxyethyl)-1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCOCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OCC(F)(F)F)cc3o1)n2C
InChIInChI=1S/C21H20F3N5O4/c1-29-16-6-3-12(18(30)25-7-8-31-2)9-15(16)26-19(29)28-20-27-14-5-4-13(10-17(14)33-20)32-11-21(22,23)24/h3-6,9-10H,7-8,11H2,1-2H3,(H,25,30)(H,26,27,28)
InChIKeyQZVLAWMTHUDPAC-UHFFFAOYSA-N
XLogP3.78
TPSA103.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.42
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide (CID 155083613) is N-(2-methoxyethyl)-1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide is COCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OCC(F)(F)F)cc3o1)n2C.
What is the InChIKey of N-(2-methoxyethyl)-1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
The InChIKey is QZVLAWMTHUDPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O4/c1-29-16-6-3-12(18(30)25-7-8-31-2)9-15(16)26-19(29)28-20-27-14-5-4-13(10-17(14)33-20)32-11-21(22,23)24/h3-6,9-10H,7-8,11H2,1-2H3,(H,25,30)(H,26,27,28).
What are the key properties of N-(2-methoxyethyl)-1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
N-(2-methoxyethyl)-1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide has a molecular weight of 463.42 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 155083613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).