ethyl 1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylate

C23H22F3N5O4 — CID 155083706

IUPACethyl 1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3[nH]1)n2C1CCOCC1
InChIInChI=1S/C23H22F3N5O4/c1-2-34-20(32)13-3-6-19-18(11-13)29-22(31(19)14-7-9-33-10-8-14)30-21-27-16-5-4-15(12-17(16)28-21)35-23(24,25)26/h3-6,11-12,14H,2,7-10H2,1H3,(H2,27,28,29,30)
InChIKeyAFTNCRIZRGXLRS-UHFFFAOYSA-N
MW489.45 g/mol
LogP5.08
Rot. Bonds6

About ethyl 1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylate

ethyl 1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylate (PubChem CID 155083706) has the molecular formula C23H22F3N5O4 and a molecular weight of 489.45 g/mol. Its IUPAC name is ethyl 1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylate
PubChem CID155083706
Molecular FormulaC23H22F3N5O4
Molecular Weight489.45 g/mol
Exact Mass489.16
IUPAC Nameethyl 1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3[nH]1)n2C1CCOCC1
InChIInChI=1S/C23H22F3N5O4/c1-2-34-20(32)13-3-6-19-18(11-13)29-22(31(19)14-7-9-33-10-8-14)30-21-27-16-5-4-15(12-17(16)28-21)35-23(24,25)26/h3-6,11-12,14H,2,7-10H2,1H3,(H2,27,28,29,30)
InChIKeyAFTNCRIZRGXLRS-UHFFFAOYSA-N
XLogP5.08
TPSA103.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.45
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-(2,6-difluoroanilino)-3H-benzimidazole-5-carboxylate
CID 82563145
1,3-dimethylcyclohexane;methyl 2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carboxylate
CID 144901716
methyl 1-[(1R)-3,3-dimethyl-5-methylidenecyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylate
CID 162572021
1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one
CID 58397699
ethyl 2-(2-bromoanilino)-3H-benzimidazole-5-carboxylate
CID 82563178
methyl 1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
CID 58397510
N-(4-hydroxycyclohexyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-3H-benzimidazole-5-carboxamide
CID 123696153
1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid
CID 155083643
1-cyclopentyl-2-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carboxamide
CID 23515827
N-[2-(2-hydroxyethoxy)ethyl]-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-3H-benzimidazole-5-carboxamide
CID 123142029
ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]-3H-benzimidazole-5-carboxylate
CID 69066675
piperidin-1-yl-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]methanone
CID 155001431

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylate (CID 155083706) is ethyl 1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3[nH]1)n2C1CCOCC1.
What is the InChIKey of ethyl 1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylate?
The InChIKey is AFTNCRIZRGXLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O4/c1-2-34-20(32)13-3-6-19-18(11-13)29-22(31(19)14-7-9-33-10-8-14)30-21-27-16-5-4-15(12-17(16)28-21)35-23(24,25)26/h3-6,11-12,14H,2,7-10H2,1H3,(H2,27,28,29,30).
What are the key properties of ethyl 1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylate?
ethyl 1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylate has a molecular weight of 489.45 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylate is sourced from PubChem (CID 155083706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).