1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]-2-propoxyethanone

C38H30F6N8O6 — CID 161405120

IUPAC1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]-2-propoxyethanone
SMILESCCCOCC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3o1)n2C.Cn1c(Nc2nc3ccc(C(F)(F)F)cc3o2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C21H19F3N4O3.C17H11F3N4O3/c1-3-8-30-11-17(29)12-4-7-16-15(9-12)25-19(28(16)2)27-20-26-14-6-5-13(21(22,23)24)10-18(14)31-20;1-24-12-5-2-8(14(25)26)6-11(12)21-15(24)23-16-22-10-4-3-9(17(18,19)20)7-13(10)27-16/h4-7,9-10H,3,8,11H2,1-2H3,(H,25,26,27);2-7H,1H3,(H,25,26)(H,21,22,23)
InChIKeyVUSUFAMMUWJHNF-UHFFFAOYSA-N
MW808.70 g/mol
LogP9.26
Rot. Bonds10

About 1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]-2-propoxyethanone

1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]-2-propoxyethanone (PubChem CID 161405120) has the molecular formula C38H30F6N8O6 and a molecular weight of 808.70 g/mol. Its IUPAC name is 1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]-2-propoxyethanone.

Molecular Properties

Compound Name1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]-2-propoxyethanone
PubChem CID161405120
Molecular FormulaC38H30F6N8O6
Molecular Weight808.70 g/mol
Exact Mass808.22
IUPAC Name1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]-2-propoxyethanone
SMILESCCCOCC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3o1)n2C.Cn1c(Nc2nc3ccc(C(F)(F)F)cc3o2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C21H19F3N4O3.C17H11F3N4O3/c1-3-8-30-11-17(29)12-4-7-16-15(9-12)25-19(28(16)2)27-20-26-14-6-5-13(21(22,23)24)10-18(14)31-20;1-24-12-5-2-8(14(25)26)6-11(12)21-15(24)23-16-22-10-4-3-9(17(18,19)20)7-13(10)27-16/h4-7,9-10H,3,8,11H2,1-2H3,(H,25,26,27);2-7H,1H3,(H,25,26)(H,21,22,23)
InChIKeyVUSUFAMMUWJHNF-UHFFFAOYSA-N
XLogP9.26
TPSA175.36 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.70
LogP ≤ 59.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]-2-propoxyethanone with MolForge

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Related Compounds

1-[(2E)-4-{5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)-1H-benzimidazol-1-yl}but-2-en-1-yl]-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxy-1H-benzimidazole-5-carboxamide
CID 153624047
N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2,5-dimethyl-1,3-oxazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2,5-dimethyl-1,3-oxazole-4-carboxamide
CID 155786959
N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[(2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
CID 155786965
N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[(2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-methyl-1,3-oxazole-5-carboxamide
CID 155787023
US20240051952, Example 66
CID 155083574
US20240051952, Example 41
CID 155083586
US20240051952, Example 130
CID 155083591
US20240051952, Example 139
CID 155083604
US20240051952, Example 62
CID 155083614
US20240051952, Example 31
CID 155083648
US20240051952, Example 42
CID 155083656
US20240051952, Example 36
CID 155083670

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]-2-propoxyethanone?
The IUPAC name of 1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]-2-propoxyethanone (CID 161405120) is 1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]-2-propoxyethanone.
What is the SMILES notation for 1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]-2-propoxyethanone?
The canonical SMILES for 1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]-2-propoxyethanone is CCCOCC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3o1)n2C.Cn1c(Nc2nc3ccc(C(F)(F)F)cc3o2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]-2-propoxyethanone?
The InChIKey is VUSUFAMMUWJHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3.C17H11F3N4O3/c1-3-8-30-11-17(29)12-4-7-16-15(9-12)25-19(28(16)2)27-20-26-14-6-5-13(21(22,23)24)10-18(14)31-20;1-24-12-5-2-8(14(25)26)6-11(12)21-15(24)23-16-22-10-4-3-9(17(18,19)20)7-13(10)27-16/h4-7,9-10H,3,8,11H2,1-2H3,(H,25,26,27);2-7H,1H3,(H,25,26)(H,21,22,23).
What are the key properties of 1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]-2-propoxyethanone?
1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]-2-propoxyethanone has a molecular weight of 808.70 g/mol, XLogP of 9.26, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]-2-propoxyethanone is sourced from PubChem (CID 161405120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).