1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanone

C17H11F3N4O2 — CID 155083604

IUPAC1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanone
SMILESCn1c(Nc2nc3ccccc3o2)nc2cc(C(=O)C(F)(F)F)ccc21
InChIInChI=1S/C17H11F3N4O2/c1-24-12-7-6-9(14(25)17(18,19)20)8-11(12)21-15(24)23-16-22-10-4-2-3-5-13(10)26-16/h2-8H,1H3,(H,21,22,23)
InChIKeyYLRBYYRSKVHFJY-UHFFFAOYSA-N
MW360.30 g/mol
LogP4.20
Rot. Bonds3

About 1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanone

1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanone (PubChem CID 155083604) has the molecular formula C17H11F3N4O2 and a molecular weight of 360.30 g/mol. Its IUPAC name is 1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanone
PubChem CID155083604
Molecular FormulaC17H11F3N4O2
Molecular Weight360.30 g/mol
Exact Mass360.08
IUPAC Name1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanone
SMILESCn1c(Nc2nc3ccccc3o2)nc2cc(C(=O)C(F)(F)F)ccc21
InChIInChI=1S/C17H11F3N4O2/c1-24-12-7-6-9(14(25)17(18,19)20)8-11(12)21-15(24)23-16-22-10-4-2-3-5-13(10)26-16/h2-8H,1H3,(H,21,22,23)
InChIKeyYLRBYYRSKVHFJY-UHFFFAOYSA-N
XLogP4.20
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanone (CID 155083604) is 1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanone is Cn1c(Nc2nc3ccccc3o2)nc2cc(C(=O)C(F)(F)F)ccc21.
What is the InChIKey of 1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanone?
The InChIKey is YLRBYYRSKVHFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4O2/c1-24-12-7-6-9(14(25)17(18,19)20)8-11(12)21-15(24)23-16-22-10-4-2-3-5-13(10)26-16/h2-8H,1H3,(H,21,22,23).
What are the key properties of 1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanone?
1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanone has a molecular weight of 360.30 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 155083604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).