N-[2-(2-hydroxy-2-methylpropoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide

C23H24F3N5O4 — CID 155083656

IUPACN-[2-(2-hydroxy-2-methylpropoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCn1c(Nc2nc3ccc(C(F)(F)F)cc3o2)nc2cc(C(=O)NCCOCC(C)(C)O)ccc21
InChIInChI=1S/C23H24F3N5O4/c1-22(2,33)12-34-9-8-27-19(32)13-4-7-17-16(10-13)28-20(31(17)3)30-21-29-15-6-5-14(23(24,25)26)11-18(15)35-21/h4-7,10-11,33H,8-9,12H2,1-3H3,(H,27,32)(H,28,29,30)
InChIKeyJAAFVYZLTCEQEK-UHFFFAOYSA-N
MW491.47 g/mol
LogP3.99
Rot. Bonds8

About N-[2-(2-hydroxy-2-methylpropoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide

N-[2-(2-hydroxy-2-methylpropoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide (PubChem CID 155083656) has the molecular formula C23H24F3N5O4 and a molecular weight of 491.47 g/mol. Its IUPAC name is N-[2-(2-hydroxy-2-methylpropoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2-hydroxy-2-methylpropoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide
PubChem CID155083656
Molecular FormulaC23H24F3N5O4
Molecular Weight491.47 g/mol
Exact Mass491.18
IUPAC NameN-[2-(2-hydroxy-2-methylpropoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCn1c(Nc2nc3ccc(C(F)(F)F)cc3o2)nc2cc(C(=O)NCCOCC(C)(C)O)ccc21
InChIInChI=1S/C23H24F3N5O4/c1-22(2,33)12-34-9-8-27-19(32)13-4-7-17-16(10-13)28-20(31(17)3)30-21-29-15-6-5-14(23(24,25)26)11-18(15)35-21/h4-7,10-11,33H,8-9,12H2,1-3H3,(H,27,32)(H,28,29,30)
InChIKeyJAAFVYZLTCEQEK-UHFFFAOYSA-N
XLogP3.99
TPSA114.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate
CID 131997755
2-(3-fluorobenzamido)-N-(3-methoxybenzyl)-1-(3-methoxypropyl)-1H-benzo[d]imidazole-5-carboxamide
CID 24782079
2-[(4,6-difluoro-1H-benzimidazol-2-yl)-difluoromethyl]-N-[2-(4-fluorophenoxy)ethyl]-3-methylbenzimidazole-5-carboxamide
CID 44414194
[(3S,4R)-3-amino-4-hydroxypiperidin-1-yl]-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone
CID 122702847
1-(2-methoxyphenyl)-N-(tetrahydrofuran-2-ylmethyl)-1H-benzimidazole-5-carboxamide
CID 3244316
1-(2-ethoxyphenyl)-N-(2-furylmethyl)-1H-benzimidazole-5-carboxamide
CID 3244934
N-(2-furylmethyl)-1-(2-methoxyphenyl)-1H-benzimidazole-5-carboxamide
CID 3245536
2-[(4,6-difluoro-1H-benzimidazol-2-yl)-difluoromethyl]-N-[2-(4-fluorophenoxy)-1-hydroxyethyl]-3-methylbenzimidazole-5-carboxamide
CID 44414092
N-(3-ethoxypropyl)-1-(2-methoxyphenyl)-1H-benzimidazole-5-carboxamide
CID 4278465
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-[(3-methylimidazole-4-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate
CID 155519568
benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(1-methylpyrrole-2-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate
CID 155533486

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxy-2-methylpropoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
The IUPAC name of N-[2-(2-hydroxy-2-methylpropoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide (CID 155083656) is N-[2-(2-hydroxy-2-methylpropoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide.
What is the SMILES notation for N-[2-(2-hydroxy-2-methylpropoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
The canonical SMILES for N-[2-(2-hydroxy-2-methylpropoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide is Cn1c(Nc2nc3ccc(C(F)(F)F)cc3o2)nc2cc(C(=O)NCCOCC(C)(C)O)ccc21.
What is the InChIKey of N-[2-(2-hydroxy-2-methylpropoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
The InChIKey is JAAFVYZLTCEQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O4/c1-22(2,33)12-34-9-8-27-19(32)13-4-7-17-16(10-13)28-20(31(17)3)30-21-29-15-6-5-14(23(24,25)26)11-18(15)35-21/h4-7,10-11,33H,8-9,12H2,1-3H3,(H,27,32)(H,28,29,30).
What are the key properties of N-[2-(2-hydroxy-2-methylpropoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
N-[2-(2-hydroxy-2-methylpropoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide has a molecular weight of 491.47 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-hydroxy-2-methylpropoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 155083656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).