N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine

C23H18F2N6O — CID 10365507

IUPACN-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine
SMILESFC(F)(CNc1cccc2oc(Cc3ccccc3-n3cncn3)nc12)c1ccccn1
InChIInChI=1S/C23H18F2N6O/c24-23(25,20-10-3-4-11-27-20)13-28-17-7-5-9-19-22(17)30-21(32-19)12-16-6-1-2-8-18(16)31-15-26-14-29-31/h1-11,14-15,28H,12-13H2
InChIKeyZSQVHYRZWGNONN-UHFFFAOYSA-N
MW432.43 g/mol
LogP4.60
Rot. Bonds7

About N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine

N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine (PubChem CID 10365507) has the molecular formula C23H18F2N6O and a molecular weight of 432.43 g/mol. Its IUPAC name is N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine.

Molecular Properties

Compound NameN-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine
PubChem CID10365507
Molecular FormulaC23H18F2N6O
Molecular Weight432.43 g/mol
Exact Mass432.15
IUPAC NameN-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine
SMILESFC(F)(CNc1cccc2oc(Cc3ccccc3-n3cncn3)nc12)c1ccccn1
InChIInChI=1S/C23H18F2N6O/c24-23(25,20-10-3-4-11-27-20)13-28-17-7-5-9-19-22(17)30-21(32-19)12-16-6-1-2-8-18(16)31-15-26-14-29-31/h1-11,14-15,28H,12-13H2
InChIKeyZSQVHYRZWGNONN-UHFFFAOYSA-N
XLogP4.60
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine?
The IUPAC name of N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine (CID 10365507) is N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine.
What is the SMILES notation for N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine?
The canonical SMILES for N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine is FC(F)(CNc1cccc2oc(Cc3ccccc3-n3cncn3)nc12)c1ccccn1.
What is the InChIKey of N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine?
The InChIKey is ZSQVHYRZWGNONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N6O/c24-23(25,20-10-3-4-11-27-20)13-28-17-7-5-9-19-22(17)30-21(32-19)12-16-6-1-2-8-18(16)31-15-26-14-29-31/h1-11,14-15,28H,12-13H2.
What are the key properties of N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine?
N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine has a molecular weight of 432.43 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine is sourced from PubChem (CID 10365507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).