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

C21H18F3N3O2 — CID 67498675

IUPAC2-[2-methyl-1-(oxan-4-yl)benzimidazol-5-yl]-5-(trifluoromethyl)-1,3-benzoxazole
SMILESCc1nc2cc(-c3nc4cc(C(F)(F)F)ccc4o3)ccc2n1C1CCOCC1
InChIInChI=1S/C21H18F3N3O2/c1-12-25-16-10-13(2-4-18(16)27(12)15-6-8-28-9-7-15)20-26-17-11-14(21(22,23)24)3-5-19(17)29-20/h2-5,10-11,15H,6-9H2,1H3
InChIKeyPYZLNCHVEBQXMC-UHFFFAOYSA-N
MW401.39 g/mol
LogP5.52
Rot. Bonds2

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

2-[2-methyl-1-(oxan-4-yl)benzimidazol-5-yl]-5-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 67498675) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is 2-[2-methyl-1-(oxan-4-yl)benzimidazol-5-yl]-5-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-methyl-1-(oxan-4-yl)benzimidazol-5-yl]-5-(trifluoromethyl)-1,3-benzoxazole
PubChem CID67498675
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name2-[2-methyl-1-(oxan-4-yl)benzimidazol-5-yl]-5-(trifluoromethyl)-1,3-benzoxazole
SMILESCc1nc2cc(-c3nc4cc(C(F)(F)F)ccc4o3)ccc2n1C1CCOCC1
InChIInChI=1S/C21H18F3N3O2/c1-12-25-16-10-13(2-4-18(16)27(12)15-6-8-28-9-7-15)20-26-17-11-14(21(22,23)24)3-5-19(17)29-20/h2-5,10-11,15H,6-9H2,1H3
InChIKeyPYZLNCHVEBQXMC-UHFFFAOYSA-N
XLogP5.52
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.39
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-1-(oxan-4-yl)benzimidazol-5-yl]-5-(trifluoromethyl)-1,3-benzoxazole?
The IUPAC name of 2-[2-methyl-1-(oxan-4-yl)benzimidazol-5-yl]-5-(trifluoromethyl)-1,3-benzoxazole (CID 67498675) is 2-[2-methyl-1-(oxan-4-yl)benzimidazol-5-yl]-5-(trifluoromethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-[2-methyl-1-(oxan-4-yl)benzimidazol-5-yl]-5-(trifluoromethyl)-1,3-benzoxazole?
The canonical SMILES for 2-[2-methyl-1-(oxan-4-yl)benzimidazol-5-yl]-5-(trifluoromethyl)-1,3-benzoxazole is Cc1nc2cc(-c3nc4cc(C(F)(F)F)ccc4o3)ccc2n1C1CCOCC1.
What is the InChIKey of 2-[2-methyl-1-(oxan-4-yl)benzimidazol-5-yl]-5-(trifluoromethyl)-1,3-benzoxazole?
The InChIKey is PYZLNCHVEBQXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c1-12-25-16-10-13(2-4-18(16)27(12)15-6-8-28-9-7-15)20-26-17-11-14(21(22,23)24)3-5-19(17)29-20/h2-5,10-11,15H,6-9H2,1H3.
What are the key properties of 2-[2-methyl-1-(oxan-4-yl)benzimidazol-5-yl]-5-(trifluoromethyl)-1,3-benzoxazole?
2-[2-methyl-1-(oxan-4-yl)benzimidazol-5-yl]-5-(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 401.39 g/mol, XLogP of 5.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-1-(oxan-4-yl)benzimidazol-5-yl]-5-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 67498675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).