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

C36H27F6N9O6 — CID 159168167

IUPACN-(2-hydroxyethyl)-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid
SMILESCn1c(Nc2nc3ccc(C(F)(F)F)cc3o2)nc2cc(C(=O)NCCO)ccc21.Cn1c(Nc2nc3ccc(C(F)(F)F)cc3o2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C19H16F3N5O3.C17H11F3N4O3/c1-27-14-5-2-10(16(29)23-6-7-28)8-13(14)24-17(27)26-18-25-12-4-3-11(19(20,21)22)9-15(12)30-18;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/h2-5,8-9,28H,6-7H2,1H3,(H,23,29)(H,24,25,26);2-7H,1H3,(H,25,26)(H,21,22,23)
InChIKeyKLILKWGDHQZNBH-UHFFFAOYSA-N
MW795.66 g/mol
LogP7.37
Rot. Bonds8

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

N-(2-hydroxyethyl)-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid (PubChem CID 159168167) has the molecular formula C36H27F6N9O6 and a molecular weight of 795.66 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid
PubChem CID159168167
Molecular FormulaC36H27F6N9O6
Molecular Weight795.66 g/mol
Exact Mass795.20
IUPAC NameN-(2-hydroxyethyl)-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid
SMILESCn1c(Nc2nc3ccc(C(F)(F)F)cc3o2)nc2cc(C(=O)NCCO)ccc21.Cn1c(Nc2nc3ccc(C(F)(F)F)cc3o2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C19H16F3N5O3.C17H11F3N4O3/c1-27-14-5-2-10(16(29)23-6-7-28)8-13(14)24-17(27)26-18-25-12-4-3-11(19(20,21)22)9-15(12)30-18;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/h2-5,8-9,28H,6-7H2,1H3,(H,23,29)(H,24,25,26);2-7H,1H3,(H,25,26)(H,21,22,23)
InChIKeyKLILKWGDHQZNBH-UHFFFAOYSA-N
XLogP7.37
TPSA198.39 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.66
LogP ≤ 57.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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

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Related Compounds

STING agonist-17
CID 164887458
methyl N-[(1S)-1-[(2S,4S)-2-[6-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1,3-benzoxazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 53491528
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
2-[(2-Ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazole-5-carboxylic acid
CID 153623406
benzyl N-[3-[5-carbamoyl-7-methoxy-2-(3-phenylpropanoylamino)benzimidazol-1-yl]propyl]carbamate
CID 155518686
benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(1-methylpyrrole-2-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate
CID 155533486
benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(1-methylindole-2-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate
CID 155554846
benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(1-methylpyrrolidine-2-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate
CID 155567769
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
2-[(2-Ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-[3-[[5-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]amino]propyl]benzimidazole-5-carboxamide
CID 172460931

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid?
The IUPAC name of N-(2-hydroxyethyl)-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid (CID 159168167) is N-(2-hydroxyethyl)-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid.
What is the SMILES notation for N-(2-hydroxyethyl)-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid?
The canonical SMILES for N-(2-hydroxyethyl)-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid is Cn1c(Nc2nc3ccc(C(F)(F)F)cc3o2)nc2cc(C(=O)NCCO)ccc21.Cn1c(Nc2nc3ccc(C(F)(F)F)cc3o2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of N-(2-hydroxyethyl)-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid?
The InChIKey is KLILKWGDHQZNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O3.C17H11F3N4O3/c1-27-14-5-2-10(16(29)23-6-7-28)8-13(14)24-17(27)26-18-25-12-4-3-11(19(20,21)22)9-15(12)30-18;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/h2-5,8-9,28H,6-7H2,1H3,(H,23,29)(H,24,25,26);2-7H,1H3,(H,25,26)(H,21,22,23).
What are the key properties of N-(2-hydroxyethyl)-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid?
N-(2-hydroxyethyl)-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid has a molecular weight of 795.66 g/mol, XLogP of 7.37, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 159168167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).