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

C22H16F3N5O3S — CID 122447485

IUPACN-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-methyl-3-pyridinyl]-2,2,2-trifluoroethanesulfonamide
SMILESCc1ncc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)cc1NS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C22H16F3N5O3S/c1-12-18(30-34(31,32)11-22(23,24)25)8-14(10-26-12)13-6-7-17-19(9-13)33-21(29-17)20-27-15-4-2-3-5-16(15)28-20/h2-10,30H,11H2,1H3,(H,27,28)
InChIKeyYPNACPKQRZIVHY-UHFFFAOYSA-N
MW487.46 g/mol
LogP5.05
Rot. Bonds5

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

N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-methyl-3-pyridinyl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 122447485) has the molecular formula C22H16F3N5O3S and a molecular weight of 487.46 g/mol. Its IUPAC name is N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-methyl-3-pyridinyl]-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

Compound NameN-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-methyl-3-pyridinyl]-2,2,2-trifluoroethanesulfonamide
PubChem CID122447485
Molecular FormulaC22H16F3N5O3S
Molecular Weight487.46 g/mol
Exact Mass487.09
IUPAC NameN-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-methyl-3-pyridinyl]-2,2,2-trifluoroethanesulfonamide
SMILESCc1ncc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)cc1NS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C22H16F3N5O3S/c1-12-18(30-34(31,32)11-22(23,24)25)8-14(10-26-12)13-6-7-17-19(9-13)33-21(29-17)20-27-15-4-2-3-5-16(15)28-20/h2-10,30H,11H2,1H3,(H,27,28)
InChIKeyYPNACPKQRZIVHY-UHFFFAOYSA-N
XLogP5.05
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.46
LogP ≤ 55.05
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]-2-methyl-3-pyridinyl]-2,2,2-trifluoroethanesulfonamide?
The IUPAC name of N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-methyl-3-pyridinyl]-2,2,2-trifluoroethanesulfonamide (CID 122447485) is N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-methyl-3-pyridinyl]-2,2,2-trifluoroethanesulfonamide.
What is the SMILES notation for N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-methyl-3-pyridinyl]-2,2,2-trifluoroethanesulfonamide?
The canonical SMILES for N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-methyl-3-pyridinyl]-2,2,2-trifluoroethanesulfonamide is Cc1ncc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)cc1NS(=O)(=O)CC(F)(F)F.
What is the InChIKey of N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-methyl-3-pyridinyl]-2,2,2-trifluoroethanesulfonamide?
The InChIKey is YPNACPKQRZIVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O3S/c1-12-18(30-34(31,32)11-22(23,24)25)8-14(10-26-12)13-6-7-17-19(9-13)33-21(29-17)20-27-15-4-2-3-5-16(15)28-20/h2-10,30H,11H2,1H3,(H,27,28).
What are the key properties of N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-methyl-3-pyridinyl]-2,2,2-trifluoroethanesulfonamide?
N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-methyl-3-pyridinyl]-2,2,2-trifluoroethanesulfonamide has a molecular weight of 487.46 g/mol, XLogP of 5.05, 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]-2-methyl-3-pyridinyl]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 122447485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).