N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxamide

C22H23F3N6O4 — CID 155083605

IUPACN,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCOCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3[nH]1)n2CCOC
InChIInChI=1S/C22H23F3N6O4/c1-33-9-7-26-19(32)13-3-6-18-17(11-13)29-21(31(18)8-10-34-2)30-20-27-15-5-4-14(12-16(15)28-20)35-22(23,24)25/h3-6,11-12H,7-10H2,1-2H3,(H,26,32)(H2,27,28,29,30)
InChIKeyMINXXVSNEFFVLK-UHFFFAOYSA-N
MW492.46 g/mol
LogP3.58
Rot. Bonds10

About N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxamide

N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxamide (PubChem CID 155083605) has the molecular formula C22H23F3N6O4 and a molecular weight of 492.46 g/mol. Its IUPAC name is N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxamide
PubChem CID155083605
Molecular FormulaC22H23F3N6O4
Molecular Weight492.46 g/mol
Exact Mass492.17
IUPAC NameN,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCOCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3[nH]1)n2CCOC
InChIInChI=1S/C22H23F3N6O4/c1-33-9-7-26-19(32)13-3-6-18-17(11-13)29-21(31(18)8-10-34-2)30-20-27-15-5-4-14(12-16(15)28-20)35-22(23,24)25/h3-6,11-12H,7-10H2,1-2H3,(H,26,32)(H2,27,28,29,30)
InChIKeyMINXXVSNEFFVLK-UHFFFAOYSA-N
XLogP3.58
TPSA115.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 53.58
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,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxamide?
The IUPAC name of N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxamide (CID 155083605) is N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxamide.
What is the SMILES notation for N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxamide?
The canonical SMILES for N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxamide is COCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3[nH]1)n2CCOC.
What is the InChIKey of N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxamide?
The InChIKey is MINXXVSNEFFVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O4/c1-33-9-7-26-19(32)13-3-6-18-17(11-13)29-21(31(18)8-10-34-2)30-20-27-15-5-4-14(12-16(15)28-20)35-22(23,24)25/h3-6,11-12H,7-10H2,1-2H3,(H,26,32)(H2,27,28,29,30).
What are the key properties of N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxamide?
N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxamide has a molecular weight of 492.46 g/mol, XLogP of 3.58, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 155083605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).