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

C53H52F6N12O12 — CID 165005865

IUPAC1-[2-amino-1-(2-methoxyethyl)benzimidazol-5-yl]ethanone;N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid
SMILESCOCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3o1)n2CCOC.COCCn1c(N)nc2cc(C(C)=O)ccc21.COCCn1c(Nc2nc3ccc(OC(F)(F)F)cc3o2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C22H22F3N5O5.C19H15F3N4O5.C12H15N3O2/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;1-29-7-6-26-14-5-2-10(16(27)28)8-13(14)23-17(26)25-18-24-12-4-3-11(9-15(12)30-18)31-19(20,21)22;1-8(16)9-3-4-11-10(7-9)14-12(13)15(11)5-6-17-2/h3-6,11-12H,7-10H2,1-2H3,(H,26,31)(H,27,28,29);2-5,8-9H,6-7H2,1H3,(H,27,28)(H,23,24,25);3-4,7H,5-6H2,1-2H3,(H2,13,14)
InChIKeyIYKDBUNSFGWHRB-UHFFFAOYSA-N
MW1163.06 g/mol
LogP9.47
Rot. Bonds21

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

1-[2-amino-1-(2-methoxyethyl)benzimidazol-5-yl]ethanone;N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid (PubChem CID 165005865) has the molecular formula C53H52F6N12O12 and a molecular weight of 1163.06 g/mol. Its IUPAC name is 1-[2-amino-1-(2-methoxyethyl)benzimidazol-5-yl]ethanone;N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[2-amino-1-(2-methoxyethyl)benzimidazol-5-yl]ethanone;N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid
PubChem CID165005865
Molecular FormulaC53H52F6N12O12
Molecular Weight1163.06 g/mol
Exact Mass1162.37
IUPAC Name1-[2-amino-1-(2-methoxyethyl)benzimidazol-5-yl]ethanone;N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid
SMILESCOCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3o1)n2CCOC.COCCn1c(N)nc2cc(C(C)=O)ccc21.COCCn1c(Nc2nc3ccc(OC(F)(F)F)cc3o2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C22H22F3N5O5.C19H15F3N4O5.C12H15N3O2/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;1-29-7-6-26-14-5-2-10(16(27)28)8-13(14)23-17(26)25-18-24-12-4-3-11(9-15(12)30-18)31-19(20,21)22;1-8(16)9-3-4-11-10(7-9)14-12(13)15(11)5-6-17-2/h3-6,11-12H,7-10H2,1-2H3,(H,26,31)(H,27,28,29);2-5,8-9H,6-7H2,1H3,(H,27,28)(H,23,24,25);3-4,7H,5-6H2,1-2H3,(H2,13,14)
InChIKeyIYKDBUNSFGWHRB-UHFFFAOYSA-N
XLogP9.47
TPSA294.45 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds21
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001163.06
LogP ≤ 59.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 1-[2-amino-1-(2-methoxyethyl)benzimidazol-5-yl]ethanone;N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

US12187713, Example 298
CID 155038574
US12187713, Example 301
CID 155038575
US12187713, Example 300
CID 155038577
US20240051952, Example 95
CID 155083566
US20240051952, Example 71
CID 155083571
US20240051952, Example 126
CID 155083592
US20240051952, Example 49
CID 155083602
US20240051952, Example 99
CID 155083613
US20240051952, Example 62
CID 155083614
US20240051952, Example 64
CID 155083624
US20240051952, Example 47
CID 155083651
US20240051952, Example 80
CID 155083652

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-1-(2-methoxyethyl)benzimidazol-5-yl]ethanone;N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-[2-amino-1-(2-methoxyethyl)benzimidazol-5-yl]ethanone;N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid (CID 165005865) is 1-[2-amino-1-(2-methoxyethyl)benzimidazol-5-yl]ethanone;N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-[2-amino-1-(2-methoxyethyl)benzimidazol-5-yl]ethanone;N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-[2-amino-1-(2-methoxyethyl)benzimidazol-5-yl]ethanone;N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid is COCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3o1)n2CCOC.COCCn1c(N)nc2cc(C(C)=O)ccc21.COCCn1c(Nc2nc3ccc(OC(F)(F)F)cc3o2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-[2-amino-1-(2-methoxyethyl)benzimidazol-5-yl]ethanone;N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid?
The InChIKey is IYKDBUNSFGWHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O5.C19H15F3N4O5.C12H15N3O2/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;1-29-7-6-26-14-5-2-10(16(27)28)8-13(14)23-17(26)25-18-24-12-4-3-11(9-15(12)30-18)31-19(20,21)22;1-8(16)9-3-4-11-10(7-9)14-12(13)15(11)5-6-17-2/h3-6,11-12H,7-10H2,1-2H3,(H,26,31)(H,27,28,29);2-5,8-9H,6-7H2,1H3,(H,27,28)(H,23,24,25);3-4,7H,5-6H2,1-2H3,(H2,13,14).
What are the key properties of 1-[2-amino-1-(2-methoxyethyl)benzimidazol-5-yl]ethanone;N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid?
1-[2-amino-1-(2-methoxyethyl)benzimidazol-5-yl]ethanone;N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid has a molecular weight of 1163.06 g/mol, XLogP of 9.47, 21 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-1-(2-methoxyethyl)benzimidazol-5-yl]ethanone;N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 165005865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).