N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]-2,2,2-trifluoroethanesulfonamide

C21H14F3N5O3S — CID 122447579

IUPACN-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]-2,2,2-trifluoroethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)Nc1cncc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)c1
InChIInChI=1S/C21H14F3N5O3S/c22-21(23,24)11-33(30,31)29-14-7-13(9-25-10-14)12-5-6-17-18(8-12)32-20(28-17)19-26-15-3-1-2-4-16(15)27-19/h1-10,29H,11H2,(H,26,27)
InChIKeyHKCDDVHYFKNQOL-UHFFFAOYSA-N
MW473.44 g/mol
LogP4.74
Rot. Bonds5

About N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]-2,2,2-trifluoroethanesulfonamide

N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 122447579) has the molecular formula C21H14F3N5O3S and a molecular weight of 473.44 g/mol. Its IUPAC name is N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

Compound NameN-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]-2,2,2-trifluoroethanesulfonamide
PubChem CID122447579
Molecular FormulaC21H14F3N5O3S
Molecular Weight473.44 g/mol
Exact Mass473.08
IUPAC NameN-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]-2,2,2-trifluoroethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)Nc1cncc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)c1
InChIInChI=1S/C21H14F3N5O3S/c22-21(23,24)11-33(30,31)29-14-7-13(9-25-10-14)12-5-6-17-18(8-12)32-20(28-17)19-26-15-3-1-2-4-16(15)27-19/h1-10,29H,11H2,(H,26,27)
InChIKeyHKCDDVHYFKNQOL-UHFFFAOYSA-N
XLogP4.74
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.44
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]-2,2,2-trifluoroethanesulfonamide?
The IUPAC name of N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]-2,2,2-trifluoroethanesulfonamide (CID 122447579) is N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]-2,2,2-trifluoroethanesulfonamide.
What is the SMILES notation for N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]-2,2,2-trifluoroethanesulfonamide?
The canonical SMILES for N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]-2,2,2-trifluoroethanesulfonamide is O=S(=O)(CC(F)(F)F)Nc1cncc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)c1.
What is the InChIKey of N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]-2,2,2-trifluoroethanesulfonamide?
The InChIKey is HKCDDVHYFKNQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5O3S/c22-21(23,24)11-33(30,31)29-14-7-13(9-25-10-14)12-5-6-17-18(8-12)32-20(28-17)19-26-15-3-1-2-4-16(15)27-19/h1-10,29H,11H2,(H,26,27).
What are the key properties of N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]-2,2,2-trifluoroethanesulfonamide?
N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]-2,2,2-trifluoroethanesulfonamide has a molecular weight of 473.44 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 122447579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).