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

C41H39F6N11O8 — CID 164954913

IUPACN,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxamide;1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid
SMILESCOCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3[nH]1)n2CCOC.COCCn1c(Nc2nc3ccc(OC(F)(F)F)cc3[nH]2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C22H23F3N6O4.C19H16F3N5O4/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;1-30-7-6-27-15-5-2-10(16(28)29)8-14(15)25-18(27)26-17-23-12-4-3-11(9-13(12)24-17)31-19(20,21)22/h3-6,11-12H,7-10H2,1-2H3,(H,26,32)(H2,27,28,29,30);2-5,8-9H,6-7H2,1H3,(H,28,29)(H2,23,24,25,26)
InChIKeyBAVDPSZQRLPIBS-UHFFFAOYSA-N
MW927.82 g/mol
LogP7.48
Rot. Bonds17

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

N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxamide;1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid (PubChem CID 164954913) has the molecular formula C41H39F6N11O8 and a molecular weight of 927.82 g/mol. Its IUPAC name is N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxamide;1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound NameN,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxamide;1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid
PubChem CID164954913
Molecular FormulaC41H39F6N11O8
Molecular Weight927.82 g/mol
Exact Mass927.29
IUPAC NameN,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxamide;1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid
SMILESCOCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3[nH]1)n2CCOC.COCCn1c(Nc2nc3ccc(OC(F)(F)F)cc3[nH]2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C22H23F3N6O4.C19H16F3N5O4/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;1-30-7-6-27-15-5-2-10(16(28)29)8-14(15)25-18(27)26-17-23-12-4-3-11(9-13(12)24-17)31-19(20,21)22/h3-6,11-12H,7-10H2,1-2H3,(H,26,32)(H2,27,28,29,30);2-5,8-9H,6-7H2,1H3,(H,28,29)(H2,23,24,25,26)
InChIKeyBAVDPSZQRLPIBS-UHFFFAOYSA-N
XLogP7.48
TPSA229.61 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500927.82
LogP ≤ 57.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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

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Related Compounds

KSP Inhibitor, 4g
CID 25164869
N-({2-[(5-Methoxy-1H-benzimidazol-2-yl)methyl]-1-methyl-1H-benzimidazol-6-yl}carbonyl)-3-phosphonoalanine
CID 500973
2-[(4,6-difluoro-1H-benzimidazol-2-yl)-difluoromethyl]-N-[2-(4-fluorophenoxy)ethyl]-3-methylbenzimidazole-5-carboxamide
CID 44414194
2-[(4,6-difluoro-7-hydroxy-1H-benzimidazol-2-yl)-difluoromethyl]-N-[2-(4-fluorophenoxy)ethyl]-3-methylbenzimidazole-5-carboxamide
CID 44414211
3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-3-methoxyanilino)propanoic acid
CID 118733060
3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-3-methoxyanilino)propanoic acid
CID 118733110
3-[N-[2-[(4-carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-4-(trifluoromethoxy)anilino]propanoic acid
CID 127038110
methyl N-[6-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 91202390
2-(4-Amino-phenyl)-1-{3-[2-(4-methoxy-phenyl)-5-trifluoromethyl-benzoimidazol-1-yl]-propyl}-1H-benzoimidazole-5-carboxylic acid
CID 16745856
Acetate 6-carboxy-3-{3-[2-(4-fluoro-phenyl)-5-trifluoromethyl-benzoimidazol-1-yl]-propyl}-1-(4-methoxy-benzyl)-2-(4-methoxy-phenyl)-3H-benzoimidazol-1-ium
CID 16745857
2-[(4,6-difluoro-5-hydroxy-1H-benzimidazol-2-yl)-difluoromethyl]-N-[2-(4-fluorophenoxy)ethyl]-3-methylbenzimidazole-5-carboxamide
CID 44414065
US20240051952, Example 76
CID 155083605

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;1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid?
The IUPAC name of N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxamide;1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid (CID 164954913) is N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxamide;1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid.
What is the SMILES notation for N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxamide;1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid?
The canonical SMILES for N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxamide;1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid is COCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3[nH]1)n2CCOC.COCCn1c(Nc2nc3ccc(OC(F)(F)F)cc3[nH]2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxamide;1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid?
The InChIKey is BAVDPSZQRLPIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O4.C19H16F3N5O4/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;1-30-7-6-27-15-5-2-10(16(28)29)8-14(15)25-18(27)26-17-23-12-4-3-11(9-13(12)24-17)31-19(20,21)22/h3-6,11-12H,7-10H2,1-2H3,(H,26,32)(H2,27,28,29,30);2-5,8-9H,6-7H2,1H3,(H,28,29)(H2,23,24,25,26).
What are the key properties of N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxamide;1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid?
N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxamide;1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid has a molecular weight of 927.82 g/mol, XLogP of 7.48, 17 rotatable bonds, 6 hydrogen bond donors, and 15 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;1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 164954913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).