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

C22H22F3N5O5 — CID 155083693

IUPACN,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCOCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3o1)n2CCOC
InChIInChI=1S/C22H22F3N5O5/c1-32-9-7-26-19(31)13-3-6-17-16(11-13)27-20(30(17)8-10-33-2)29-21-28-15-5-4-14(12-18(15)34-21)35-22(23,24)25/h3-6,11-12H,7-10H2,1-2H3,(H,26,31)(H,27,28,29)
InChIKeyPBTOZLIJPXZNCA-UHFFFAOYSA-N
MW493.44 g/mol
LogP3.84
Rot. Bonds10

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

N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide (PubChem CID 155083693) has the molecular formula C22H22F3N5O5 and a molecular weight of 493.44 g/mol. Its IUPAC name is N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide
PubChem CID155083693
Molecular FormulaC22H22F3N5O5
Molecular Weight493.44 g/mol
Exact Mass493.16
IUPAC NameN,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCOCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3o1)n2CCOC
InChIInChI=1S/C22H22F3N5O5/c1-32-9-7-26-19(31)13-3-6-17-16(11-13)27-20(30(17)8-10-33-2)29-21-28-15-5-4-14(12-18(15)34-21)35-22(23,24)25/h3-6,11-12H,7-10H2,1-2H3,(H,26,31)(H,27,28,29)
InChIKeyPBTOZLIJPXZNCA-UHFFFAOYSA-N
XLogP3.84
TPSA112.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.44
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
The IUPAC name of N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide (CID 155083693) is N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide.
What is the SMILES notation for N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
The canonical SMILES for N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide is COCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3o1)n2CCOC.
What is the InChIKey of N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
The InChIKey is PBTOZLIJPXZNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O5/c1-32-9-7-26-19(31)13-3-6-17-16(11-13)27-20(30(17)8-10-33-2)29-21-28-15-5-4-14(12-18(15)34-21)35-22(23,24)25/h3-6,11-12H,7-10H2,1-2H3,(H,26,31)(H,27,28,29).
What are the key properties of N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide has a molecular weight of 493.44 g/mol, XLogP of 3.84, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 155083693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).