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

C23H24F2N6O — CID 10410866

IUPACN-(2,2-difluoro-2-piperidin-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/C23H24F2N6O/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/h1-2,5-9,14-15,20,27-28H,3-4,10-13H2
InChIKeyYRSRRAAXPPLRKW-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.19
Rot. Bonds7

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

N-(2,2-difluoro-2-piperidin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine (PubChem CID 10410866) has the molecular formula C23H24F2N6O and a molecular weight of 438.48 g/mol. Its IUPAC name is N-(2,2-difluoro-2-piperidin-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-piperidin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine
PubChem CID10410866
Molecular FormulaC23H24F2N6O
Molecular Weight438.48 g/mol
Exact Mass438.20
IUPAC NameN-(2,2-difluoro-2-piperidin-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/C23H24F2N6O/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/h1-2,5-9,14-15,20,27-28H,3-4,10-13H2
InChIKeyYRSRRAAXPPLRKW-UHFFFAOYSA-N
XLogP4.19
TPSA80.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-2-piperidin-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-piperidin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine (CID 10410866) is N-(2,2-difluoro-2-piperidin-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-piperidin-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-piperidin-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-piperidin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine?
The InChIKey is YRSRRAAXPPLRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N6O/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/h1-2,5-9,14-15,20,27-28H,3-4,10-13H2.
What are the key properties of N-(2,2-difluoro-2-piperidin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine?
N-(2,2-difluoro-2-piperidin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine has a molecular weight of 438.48 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-2-piperidin-2-ylethyl)-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-benzoxazol-4-amine is sourced from PubChem (CID 10410866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).