N-[2-(2-hydroxyethoxy)ethyl]-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

C38H31F6N9O7 — CID 158287249

IUPACN-[2-(2-hydroxyethoxy)ethyl]-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)NCCOCCO)ccc21.Cn1c(Nc2nc3ccc(C(F)(F)F)cc3o2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C21H20F3N5O4.C17H11F3N4O3/c1-29-16-5-2-12(18(31)25-6-8-32-9-7-30)10-15(16)26-19(29)28-20-27-14-4-3-13(21(22,23)24)11-17(14)33-20;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/h2-5,10-11,30H,6-9H2,1H3,(H,25,31)(H,26,27,28);2-7H,1H3,(H,25,26)(H,21,22,23)
InChIKeyGKXSCYRQEXIXGN-UHFFFAOYSA-N
MW839.71 g/mol
LogP7.39
Rot. Bonds11

About N-[2-(2-hydroxyethoxy)ethyl]-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-(2-hydroxyethoxy)ethyl]-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 158287249) has the molecular formula C38H31F6N9O7 and a molecular weight of 839.71 g/mol. Its IUPAC name is N-[2-(2-hydroxyethoxy)ethyl]-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-(2-hydroxyethoxy)ethyl]-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 CID158287249
Molecular FormulaC38H31F6N9O7
Molecular Weight839.71 g/mol
Exact Mass839.23
IUPAC NameN-[2-(2-hydroxyethoxy)ethyl]-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)NCCOCCO)ccc21.Cn1c(Nc2nc3ccc(C(F)(F)F)cc3o2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C21H20F3N5O4.C17H11F3N4O3/c1-29-16-5-2-12(18(31)25-6-8-32-9-7-30)10-15(16)26-19(29)28-20-27-14-4-3-13(21(22,23)24)11-17(14)33-20;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/h2-5,10-11,30H,6-9H2,1H3,(H,25,31)(H,26,27,28);2-7H,1H3,(H,25,26)(H,21,22,23)
InChIKeyGKXSCYRQEXIXGN-UHFFFAOYSA-N
XLogP7.39
TPSA207.62 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.71
LogP ≤ 57.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[2-(2-hydroxyethoxy)ethyl]-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

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
benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(1-methylindole-2-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate
CID 155554846
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
US20240051952, Example 66
CID 155083574
US20240051952, Example 41
CID 155083586
US20240051952, Example 130
CID 155083591
US20240051952, Example 31
CID 155083648
US20240051952, Example 72
CID 155083654
US20240051952, Example 42
CID 155083656
US20240051952, Example 36
CID 155083670
US20240051952, Example 117
CID 155083679

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxyethoxy)ethyl]-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-(2-hydroxyethoxy)ethyl]-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 158287249) is N-[2-(2-hydroxyethoxy)ethyl]-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-(2-hydroxyethoxy)ethyl]-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-(2-hydroxyethoxy)ethyl]-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)NCCOCCO)ccc21.Cn1c(Nc2nc3ccc(C(F)(F)F)cc3o2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of N-[2-(2-hydroxyethoxy)ethyl]-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 GKXSCYRQEXIXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O4.C17H11F3N4O3/c1-29-16-5-2-12(18(31)25-6-8-32-9-7-30)10-15(16)26-19(29)28-20-27-14-4-3-13(21(22,23)24)11-17(14)33-20;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/h2-5,10-11,30H,6-9H2,1H3,(H,25,31)(H,26,27,28);2-7H,1H3,(H,25,26)(H,21,22,23).
What are the key properties of N-[2-(2-hydroxyethoxy)ethyl]-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-(2-hydroxyethoxy)ethyl]-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 839.71 g/mol, XLogP of 7.39, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-hydroxyethoxy)ethyl]-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 158287249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).