2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)

C21H24F6N4O5 — CID 154889006

IUPAC2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1noc(C)c1CCN(C)Cc1nc2c(C)cccc2[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4O.2C2HF3O2/c1-11-6-5-7-15-17(11)19-16(18-15)10-21(4)9-8-14-12(2)20-22-13(14)3;2*3-2(4,5)1(6)7/h5-7H,8-10H2,1-4H3,(H,18,19);2*(H,6,7)
InChIKeyXADQWEQYRZSNLU-UHFFFAOYSA-N
MW526.43 g/mol
LogP4.42
Rot. Bonds5

About 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)

2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154889006) has the molecular formula C21H24F6N4O5 and a molecular weight of 526.43 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154889006
Molecular FormulaC21H24F6N4O5
Molecular Weight526.43 g/mol
Exact Mass526.17
IUPAC Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1noc(C)c1CCN(C)Cc1nc2c(C)cccc2[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4O.2C2HF3O2/c1-11-6-5-7-15-17(11)19-16(18-15)10-21(4)9-8-14-12(2)20-22-13(14)3;2*3-2(4,5)1(6)7/h5-7H,8-10H2,1-4H3,(H,18,19);2*(H,6,7)
InChIKeyXADQWEQYRZSNLU-UHFFFAOYSA-N
XLogP4.42
TPSA132.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.43
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid
CID 44524228
N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid
CID 44525148
N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid
CID 44525150
N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid
CID 44525152
N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid
CID 44525154
N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[3-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid
CID 44525160
N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid
CID 44525162
N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid
CID 44525164
N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid
CID 44525168
N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[4-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid
CID 44525170
1-[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid
CID 44525174
N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid
CID 44525176

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) (CID 154889006) is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) is Cc1noc(C)c1CCN(C)Cc1nc2c(C)cccc2[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XADQWEQYRZSNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O.2C2HF3O2/c1-11-6-5-7-15-17(11)19-16(18-15)10-21(4)9-8-14-12(2)20-22-13(14)3;2*3-2(4,5)1(6)7/h5-7H,8-10H2,1-4H3,(H,18,19);2*(H,6,7).
What are the key properties of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 526.43 g/mol, XLogP of 4.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154889006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).