2,2,2-trifluoro-1-[3-[4-[methyl(pyridin-3-ylmethyl)amino]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol

C21H17F3N4O2 — CID 118391559

IUPAC2,2,2-trifluoro-1-[3-[4-[methyl(pyridin-3-ylmethyl)amino]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
SMILESCN(Cc1cccnc1)c1cc(-c2cccc(C(O)C(F)(F)F)c2)cc2nonc12
InChIInChI=1S/C21H17F3N4O2/c1-28(12-13-4-3-7-25-11-13)18-10-16(9-17-19(18)27-30-26-17)14-5-2-6-15(8-14)20(29)21(22,23)24/h2-11,20,29H,12H2,1H3
InChIKeyQVMWJOSFOZPXLO-UHFFFAOYSA-N
MW414.39 g/mol
LogP4.52
Rot. Bonds5

About 2,2,2-trifluoro-1-[3-[4-[methyl(pyridin-3-ylmethyl)amino]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol

2,2,2-trifluoro-1-[3-[4-[methyl(pyridin-3-ylmethyl)amino]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol (PubChem CID 118391559) has the molecular formula C21H17F3N4O2 and a molecular weight of 414.39 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-[4-[methyl(pyridin-3-ylmethyl)amino]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-[4-[methyl(pyridin-3-ylmethyl)amino]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
PubChem CID118391559
Molecular FormulaC21H17F3N4O2
Molecular Weight414.39 g/mol
Exact Mass414.13
IUPAC Name2,2,2-trifluoro-1-[3-[4-[methyl(pyridin-3-ylmethyl)amino]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
SMILESCN(Cc1cccnc1)c1cc(-c2cccc(C(O)C(F)(F)F)c2)cc2nonc12
InChIInChI=1S/C21H17F3N4O2/c1-28(12-13-4-3-7-25-11-13)18-10-16(9-17-19(18)27-30-26-17)14-5-2-6-15(8-14)20(29)21(22,23)24/h2-11,20,29H,12H2,1H3
InChIKeyQVMWJOSFOZPXLO-UHFFFAOYSA-N
XLogP4.52
TPSA75.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-[4-[methyl(pyridin-3-ylmethyl)amino]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[3-[4-[methyl(pyridin-3-ylmethyl)amino]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol (CID 118391559) is 2,2,2-trifluoro-1-[3-[4-[methyl(pyridin-3-ylmethyl)amino]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-[4-[methyl(pyridin-3-ylmethyl)amino]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[3-[4-[methyl(pyridin-3-ylmethyl)amino]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol is CN(Cc1cccnc1)c1cc(-c2cccc(C(O)C(F)(F)F)c2)cc2nonc12.
What is the InChIKey of 2,2,2-trifluoro-1-[3-[4-[methyl(pyridin-3-ylmethyl)amino]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
The InChIKey is QVMWJOSFOZPXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2/c1-28(12-13-4-3-7-25-11-13)18-10-16(9-17-19(18)27-30-26-17)14-5-2-6-15(8-14)20(29)21(22,23)24/h2-11,20,29H,12H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[3-[4-[methyl(pyridin-3-ylmethyl)amino]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
2,2,2-trifluoro-1-[3-[4-[methyl(pyridin-3-ylmethyl)amino]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol has a molecular weight of 414.39 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[3-[4-[methyl(pyridin-3-ylmethyl)amino]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol is sourced from PubChem (CID 118391559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).