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

C19H16F3N5O5 — CID 155083592

IUPACN-(2-hydroxyethoxy)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCn1c(Nc2nc3ccc(OC(F)(F)F)cc3o2)nc2cc(C(=O)NOCCO)ccc21
InChIInChI=1S/C19H16F3N5O5/c1-27-14-5-2-10(16(29)26-30-7-6-28)8-13(14)23-17(27)25-18-24-12-4-3-11(9-15(12)31-18)32-19(20,21)22/h2-5,8-9,28H,6-7H2,1H3,(H,26,29)(H,23,24,25)
InChIKeyKKCHEIRRQHRBAZ-UHFFFAOYSA-N
MW451.36 g/mol
LogP3.01
Rot. Bonds7

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

N-(2-hydroxyethoxy)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide (PubChem CID 155083592) has the molecular formula C19H16F3N5O5 and a molecular weight of 451.36 g/mol. Its IUPAC name is N-(2-hydroxyethoxy)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethoxy)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide
PubChem CID155083592
Molecular FormulaC19H16F3N5O5
Molecular Weight451.36 g/mol
Exact Mass451.11
IUPAC NameN-(2-hydroxyethoxy)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCn1c(Nc2nc3ccc(OC(F)(F)F)cc3o2)nc2cc(C(=O)NOCCO)ccc21
InChIInChI=1S/C19H16F3N5O5/c1-27-14-5-2-10(16(29)26-30-7-6-28)8-13(14)23-17(27)25-18-24-12-4-3-11(9-15(12)31-18)32-19(20,21)22/h2-5,8-9,28H,6-7H2,1H3,(H,26,29)(H,23,24,25)
InChIKeyKKCHEIRRQHRBAZ-UHFFFAOYSA-N
XLogP3.01
TPSA123.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.36
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethoxy)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
The IUPAC name of N-(2-hydroxyethoxy)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide (CID 155083592) is N-(2-hydroxyethoxy)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide.
What is the SMILES notation for N-(2-hydroxyethoxy)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
The canonical SMILES for N-(2-hydroxyethoxy)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide is Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3o2)nc2cc(C(=O)NOCCO)ccc21.
What is the InChIKey of N-(2-hydroxyethoxy)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
The InChIKey is KKCHEIRRQHRBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O5/c1-27-14-5-2-10(16(29)26-30-7-6-28)8-13(14)23-17(27)25-18-24-12-4-3-11(9-15(12)31-18)32-19(20,21)22/h2-5,8-9,28H,6-7H2,1H3,(H,26,29)(H,23,24,25).
What are the key properties of N-(2-hydroxyethoxy)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
N-(2-hydroxyethoxy)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide has a molecular weight of 451.36 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethoxy)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 155083592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).