2-[2-methyl-1-(oxan-4-yl)benzimidazol-5-yl]-5-(trifluoromethoxy)-1,3-benzoxazole

C21H18F3N3O3 — CID 67497716

IUPAC2-[2-methyl-1-(oxan-4-yl)benzimidazol-5-yl]-5-(trifluoromethoxy)-1,3-benzoxazole
SMILESCc1nc2cc(-c3nc4cc(OC(F)(F)F)ccc4o3)ccc2n1C1CCOCC1
InChIInChI=1S/C21H18F3N3O3/c1-12-25-16-10-13(2-4-18(16)27(12)14-6-8-28-9-7-14)20-26-17-11-15(30-21(22,23)24)3-5-19(17)29-20/h2-5,10-11,14H,6-9H2,1H3
InChIKeyWCZCIKFYDHNJJX-UHFFFAOYSA-N
MW417.39 g/mol
LogP5.40
Rot. Bonds3

About 2-[2-methyl-1-(oxan-4-yl)benzimidazol-5-yl]-5-(trifluoromethoxy)-1,3-benzoxazole

2-[2-methyl-1-(oxan-4-yl)benzimidazol-5-yl]-5-(trifluoromethoxy)-1,3-benzoxazole (PubChem CID 67497716) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is 2-[2-methyl-1-(oxan-4-yl)benzimidazol-5-yl]-5-(trifluoromethoxy)-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-methyl-1-(oxan-4-yl)benzimidazol-5-yl]-5-(trifluoromethoxy)-1,3-benzoxazole
PubChem CID67497716
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Name2-[2-methyl-1-(oxan-4-yl)benzimidazol-5-yl]-5-(trifluoromethoxy)-1,3-benzoxazole
SMILESCc1nc2cc(-c3nc4cc(OC(F)(F)F)ccc4o3)ccc2n1C1CCOCC1
InChIInChI=1S/C21H18F3N3O3/c1-12-25-16-10-13(2-4-18(16)27(12)14-6-8-28-9-7-14)20-26-17-11-15(30-21(22,23)24)3-5-19(17)29-20/h2-5,10-11,14H,6-9H2,1H3
InChIKeyWCZCIKFYDHNJJX-UHFFFAOYSA-N
XLogP5.40
TPSA62.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.39
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-1-(oxan-4-yl)benzimidazol-5-yl]-5-(trifluoromethoxy)-1,3-benzoxazole?
The IUPAC name of 2-[2-methyl-1-(oxan-4-yl)benzimidazol-5-yl]-5-(trifluoromethoxy)-1,3-benzoxazole (CID 67497716) is 2-[2-methyl-1-(oxan-4-yl)benzimidazol-5-yl]-5-(trifluoromethoxy)-1,3-benzoxazole.
What is the SMILES notation for 2-[2-methyl-1-(oxan-4-yl)benzimidazol-5-yl]-5-(trifluoromethoxy)-1,3-benzoxazole?
The canonical SMILES for 2-[2-methyl-1-(oxan-4-yl)benzimidazol-5-yl]-5-(trifluoromethoxy)-1,3-benzoxazole is Cc1nc2cc(-c3nc4cc(OC(F)(F)F)ccc4o3)ccc2n1C1CCOCC1.
What is the InChIKey of 2-[2-methyl-1-(oxan-4-yl)benzimidazol-5-yl]-5-(trifluoromethoxy)-1,3-benzoxazole?
The InChIKey is WCZCIKFYDHNJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c1-12-25-16-10-13(2-4-18(16)27(12)14-6-8-28-9-7-14)20-26-17-11-15(30-21(22,23)24)3-5-19(17)29-20/h2-5,10-11,14H,6-9H2,1H3.
What are the key properties of 2-[2-methyl-1-(oxan-4-yl)benzimidazol-5-yl]-5-(trifluoromethoxy)-1,3-benzoxazole?
2-[2-methyl-1-(oxan-4-yl)benzimidazol-5-yl]-5-(trifluoromethoxy)-1,3-benzoxazole has a molecular weight of 417.39 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-1-(oxan-4-yl)benzimidazol-5-yl]-5-(trifluoromethoxy)-1,3-benzoxazole is sourced from PubChem (CID 67497716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).