2-(2,1,3-benzoxadiazol-5-yloxy)-N-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]pyridine-3-carboxamide

C21H15F3N4O4 — CID 10114387

IUPAC2-(2,1,3-benzoxadiazol-5-yloxy)-N-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1ccc(C(O)C(F)(F)F)cc1)c1cccnc1Oc1ccc2nonc2c1
InChIInChI=1S/C21H15F3N4O4/c22-21(23,24)18(29)13-5-3-12(4-6-13)11-26-19(30)15-2-1-9-25-20(15)31-14-7-8-16-17(10-14)28-32-27-16/h1-10,18,29H,11H2,(H,26,30)
InChIKeyQAPCXTJUUVXZEF-UHFFFAOYSA-N
MW444.37 g/mol
LogP3.94
Rot. Bonds6

About 2-(2,1,3-benzoxadiazol-5-yloxy)-N-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]pyridine-3-carboxamide

2-(2,1,3-benzoxadiazol-5-yloxy)-N-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]pyridine-3-carboxamide (PubChem CID 10114387) has the molecular formula C21H15F3N4O4 and a molecular weight of 444.37 g/mol. Its IUPAC name is 2-(2,1,3-benzoxadiazol-5-yloxy)-N-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(2,1,3-benzoxadiazol-5-yloxy)-N-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]pyridine-3-carboxamide
PubChem CID10114387
Molecular FormulaC21H15F3N4O4
Molecular Weight444.37 g/mol
Exact Mass444.10
IUPAC Name2-(2,1,3-benzoxadiazol-5-yloxy)-N-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1ccc(C(O)C(F)(F)F)cc1)c1cccnc1Oc1ccc2nonc2c1
InChIInChI=1S/C21H15F3N4O4/c22-21(23,24)18(29)13-5-3-12(4-6-13)11-26-19(30)15-2-1-9-25-20(15)31-14-7-8-16-17(10-14)28-32-27-16/h1-10,18,29H,11H2,(H,26,30)
InChIKeyQAPCXTJUUVXZEF-UHFFFAOYSA-N
XLogP3.94
TPSA110.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2,1,3-benzoxadiazol-5-yloxy)-N-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]pyridine-3-carboxamide
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CID 10296916
N-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-2-(2-methylbenzotriazol-5-yl)oxypyridine-3-carboxamide
CID 10180834
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CID 22612370
(2R)-2-[4-[[[2-(3-methoxyphenoxy)pyridine-3-carbonyl]amino]methyl]phenoxy]propanoic acid
CID 23529310
N-[[4-(difluoromethoxy)phenyl]methyl]-2-ethoxypyridine-3-carboxamide
CID 42007122
N-[(4-methoxyphenyl)methyl]-2-pyridin-3-yloxypyridine-3-carboxamide
CID 22612326
N-[[4-(dimethylamino)phenyl]methyl]-2-(4-fluorophenoxy)pyridine-3-carboxamide
CID 22612296
methyl 2-[4-[[[2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]phenyl]-2-methylpropanoate
CID 10159242
methyl 3-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]phenyl]benzoate
CID 20601404
2-(3-chloro-4-fluorophenoxy)-N-[[4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]methyl]pyridine-3-carboxamide
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CID 87932328
CID 87932328

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzoxadiazol-5-yloxy)-N-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of 2-(2,1,3-benzoxadiazol-5-yloxy)-N-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]pyridine-3-carboxamide (CID 10114387) is 2-(2,1,3-benzoxadiazol-5-yloxy)-N-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(2,1,3-benzoxadiazol-5-yloxy)-N-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(2,1,3-benzoxadiazol-5-yloxy)-N-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]pyridine-3-carboxamide is O=C(NCc1ccc(C(O)C(F)(F)F)cc1)c1cccnc1Oc1ccc2nonc2c1.
What is the InChIKey of 2-(2,1,3-benzoxadiazol-5-yloxy)-N-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is QAPCXTJUUVXZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O4/c22-21(23,24)18(29)13-5-3-12(4-6-13)11-26-19(30)15-2-1-9-25-20(15)31-14-7-8-16-17(10-14)28-32-27-16/h1-10,18,29H,11H2,(H,26,30).
What are the key properties of 2-(2,1,3-benzoxadiazol-5-yloxy)-N-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]pyridine-3-carboxamide?
2-(2,1,3-benzoxadiazol-5-yloxy)-N-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 444.37 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzoxadiazol-5-yloxy)-N-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 10114387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).