1-(3-ethyl-1,2-oxazol-5-yl)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylmethanamine;2,2,2-trifluoroacetic acid

C17H18F4N4O3 — CID 171686589

IUPAC1-(3-ethyl-1,2-oxazol-5-yl)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylmethanamine;2,2,2-trifluoroacetic acid
SMILESCCc1cc(CN(C)Cc2nc3ccc(F)cc3[nH]2)on1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H17FN4O.C2HF3O2/c1-3-11-7-12(21-19-11)8-20(2)9-15-17-13-5-4-10(16)6-14(13)18-15;3-2(4,5)1(6)7/h4-7H,3,8-9H2,1-2H3,(H,17,18);(H,6,7)
InChIKeyWOFRGMGEBSZEIZ-UHFFFAOYSA-N
MW402.35 g/mol
LogP3.52
Rot. Bonds5

About 1-(3-ethyl-1,2-oxazol-5-yl)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylmethanamine;2,2,2-trifluoroacetic acid

1-(3-ethyl-1,2-oxazol-5-yl)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylmethanamine;2,2,2-trifluoroacetic acid (PubChem CID 171686589) has the molecular formula C17H18F4N4O3 and a molecular weight of 402.35 g/mol. Its IUPAC name is 1-(3-ethyl-1,2-oxazol-5-yl)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylmethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(3-ethyl-1,2-oxazol-5-yl)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylmethanamine;2,2,2-trifluoroacetic acid
PubChem CID171686589
Molecular FormulaC17H18F4N4O3
Molecular Weight402.35 g/mol
Exact Mass402.13
IUPAC Name1-(3-ethyl-1,2-oxazol-5-yl)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylmethanamine;2,2,2-trifluoroacetic acid
SMILESCCc1cc(CN(C)Cc2nc3ccc(F)cc3[nH]2)on1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H17FN4O.C2HF3O2/c1-3-11-7-12(21-19-11)8-20(2)9-15-17-13-5-4-10(16)6-14(13)18-15;3-2(4,5)1(6)7/h4-7H,3,8-9H2,1-2H3,(H,17,18);(H,6,7)
InChIKeyWOFRGMGEBSZEIZ-UHFFFAOYSA-N
XLogP3.52
TPSA95.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.35
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-1-(1-methylpiperidin-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
CID 154889287
1-(6-fluoro-1H-benzimidazol-2-yl)-N-methyl-N-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine
CID 25284756
N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-(6-fluoro-1H-benzimidazol-2-yl)-N-methylmethanamine
CID 91843116
2-ethyl-7-[[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 91829709
N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-2-methylsulfonylethanamine
CID 134698957
N-ethyl-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]ethanamine
CID 82335854
2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]acetamide
CID 131895763
2-[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]-N-(oxolan-2-ylmethyl)acetamide
CID 91837583
N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2,2-dimethyloxane-4-carboxamide;2,2,2-trifluoroacetic acid
CID 154885829
N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(4-methoxy-2-pyridinyl)-N-methylmethanamine
CID 134711439
3-(6-fluoro-1H-benzimidazol-2-yl)-N-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl]propanamide
CID 131927508
1-(2-butyl-1H-imidazol-5-yl)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylmethanamine
CID 131930499

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1,2-oxazol-5-yl)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylmethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(3-ethyl-1,2-oxazol-5-yl)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylmethanamine;2,2,2-trifluoroacetic acid (CID 171686589) is 1-(3-ethyl-1,2-oxazol-5-yl)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylmethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(3-ethyl-1,2-oxazol-5-yl)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylmethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(3-ethyl-1,2-oxazol-5-yl)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylmethanamine;2,2,2-trifluoroacetic acid is CCc1cc(CN(C)Cc2nc3ccc(F)cc3[nH]2)on1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(3-ethyl-1,2-oxazol-5-yl)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylmethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is WOFRGMGEBSZEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O.C2HF3O2/c1-3-11-7-12(21-19-11)8-20(2)9-15-17-13-5-4-10(16)6-14(13)18-15;3-2(4,5)1(6)7/h4-7H,3,8-9H2,1-2H3,(H,17,18);(H,6,7).
What are the key properties of 1-(3-ethyl-1,2-oxazol-5-yl)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylmethanamine;2,2,2-trifluoroacetic acid?
1-(3-ethyl-1,2-oxazol-5-yl)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylmethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 402.35 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1,2-oxazol-5-yl)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylmethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171686589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).