5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-(trifluoromethyl)pyridin-2-amine

C20H12F3N5O — CID 122447576

IUPAC5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESNc1ncc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)cc1C(F)(F)F
InChIInChI=1S/C20H12F3N5O/c21-20(22,23)12-7-11(9-25-17(12)24)10-5-6-15-16(8-10)29-19(28-15)18-26-13-3-1-2-4-14(13)27-18/h1-9H,(H2,24,25)(H,26,27)
InChIKeyFZBHZKORJDBPRK-UHFFFAOYSA-N
MW395.34 g/mol
LogP5.03
Rot. Bonds2

About 5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-(trifluoromethyl)pyridin-2-amine

5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 122447576) has the molecular formula C20H12F3N5O and a molecular weight of 395.34 g/mol. Its IUPAC name is 5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-(trifluoromethyl)pyridin-2-amine
PubChem CID122447576
Molecular FormulaC20H12F3N5O
Molecular Weight395.34 g/mol
Exact Mass395.10
IUPAC Name5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESNc1ncc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)cc1C(F)(F)F
InChIInChI=1S/C20H12F3N5O/c21-20(22,23)12-7-11(9-25-17(12)24)10-5-6-15-16(8-10)29-19(28-15)18-26-13-3-1-2-4-14(13)27-18/h1-9H,(H2,24,25)(H,26,27)
InChIKeyFZBHZKORJDBPRK-UHFFFAOYSA-N
XLogP5.03
TPSA93.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.34
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-(trifluoromethyl)pyridin-2-amine (CID 122447576) is 5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-(trifluoromethyl)pyridin-2-amine is Nc1ncc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)cc1C(F)(F)F.
What is the InChIKey of 5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is FZBHZKORJDBPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N5O/c21-20(22,23)12-7-11(9-25-17(12)24)10-5-6-15-16(8-10)29-19(28-15)18-26-13-3-1-2-4-14(13)27-18/h1-9H,(H2,24,25)(H,26,27).
What are the key properties of 5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-(trifluoromethyl)pyridin-2-amine?
5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 395.34 g/mol, XLogP of 5.03, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 122447576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).