N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide

C21H20F3N5O4 — CID 155083679

IUPACN-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCn1c(Nc2nc3cccc(C(F)(F)F)c3o2)nc2cc(C(=O)NCCOCCO)ccc21
InChIInChI=1S/C21H20F3N5O4/c1-29-16-6-5-12(18(31)25-7-9-32-10-8-30)11-15(16)26-19(29)28-20-27-14-4-2-3-13(17(14)33-20)21(22,23)24/h2-6,11,30H,7-10H2,1H3,(H,25,31)(H,26,27,28)
InChIKeyISEMSIRLNVLTKD-UHFFFAOYSA-N
MW463.42 g/mol
LogP3.22
Rot. Bonds8

About N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide

N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide (PubChem CID 155083679) has the molecular formula C21H20F3N5O4 and a molecular weight of 463.42 g/mol. Its IUPAC name is N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide
PubChem CID155083679
Molecular FormulaC21H20F3N5O4
Molecular Weight463.42 g/mol
Exact Mass463.15
IUPAC NameN-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCn1c(Nc2nc3cccc(C(F)(F)F)c3o2)nc2cc(C(=O)NCCOCCO)ccc21
InChIInChI=1S/C21H20F3N5O4/c1-29-16-6-5-12(18(31)25-7-9-32-10-8-30)11-15(16)26-19(29)28-20-27-14-4-2-3-13(17(14)33-20)21(22,23)24/h2-6,11,30H,7-10H2,1H3,(H,25,31)(H,26,27,28)
InChIKeyISEMSIRLNVLTKD-UHFFFAOYSA-N
XLogP3.22
TPSA114.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.42
LogP ≤ 53.22
H-Bond Donors ≤ 53
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-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
The IUPAC name of N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide (CID 155083679) is N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide.
What is the SMILES notation for N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
The canonical SMILES for N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide is Cn1c(Nc2nc3cccc(C(F)(F)F)c3o2)nc2cc(C(=O)NCCOCCO)ccc21.
What is the InChIKey of N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
The InChIKey is ISEMSIRLNVLTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O4/c1-29-16-6-5-12(18(31)25-7-9-32-10-8-30)11-15(16)26-19(29)28-20-27-14-4-2-3-13(17(14)33-20)21(22,23)24/h2-6,11,30H,7-10H2,1H3,(H,25,31)(H,26,27,28).
What are the key properties of N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide has a molecular weight of 463.42 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 155083679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).