2,3,5,6-tetrafluoro-4-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]benzamide

C21H13F4N3O3 — CID 17336686

IUPAC2,3,5,6-tetrafluoro-4-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]benzamide
SMILESCOc1c(F)c(F)c(C(=O)NCc2ccc(-c3nc4ncccc4o3)cc2)c(F)c1F
InChIInChI=1S/C21H13F4N3O3/c1-30-18-16(24)14(22)13(15(23)17(18)25)20(29)27-9-10-4-6-11(7-5-10)21-28-19-12(31-21)3-2-8-26-19/h2-8H,9H2,1H3,(H,27,29)
InChIKeyLOFBTVKOERGSTJ-UHFFFAOYSA-N
MW431.35 g/mol
LogP4.38
Rot. Bonds5

About 2,3,5,6-tetrafluoro-4-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]benzamide

2,3,5,6-tetrafluoro-4-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]benzamide (PubChem CID 17336686) has the molecular formula C21H13F4N3O3 and a molecular weight of 431.35 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]benzamide
PubChem CID17336686
Molecular FormulaC21H13F4N3O3
Molecular Weight431.35 g/mol
Exact Mass431.09
IUPAC Name2,3,5,6-tetrafluoro-4-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]benzamide
SMILESCOc1c(F)c(F)c(C(=O)NCc2ccc(-c3nc4ncccc4o3)cc2)c(F)c1F
InChIInChI=1S/C21H13F4N3O3/c1-30-18-16(24)14(22)13(15(23)17(18)25)20(29)27-9-10-4-6-11(7-5-10)21-28-19-12(31-21)3-2-8-26-19/h2-8H,9H2,1H3,(H,27,29)
InChIKeyLOFBTVKOERGSTJ-UHFFFAOYSA-N
XLogP4.38
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.35
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]benzamide
CID 17336615
N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]naphthalene-1-carboxamide
CID 17336612
3,5-dichloro-2-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide
CID 17336495
5-bromo-2-methoxy-3-methyl-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide
CID 17336503
N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]-3-propoxybenzamide
CID 6462401
2-chloro-5-iodo-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]benzamide
CID 17336639
3-bromo-4-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide
CID 17336385
3-butoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide
CID 17336401
(E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]prop-2-enamide
CID 17336698
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-4-methoxybenzamide
CID 17100815
2-(4-chlorophenyl)-N-[2-methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]acetamide
CID 6497000
N-[2-methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]propanamide
CID 6496968

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]benzamide?
The IUPAC name of 2,3,5,6-tetrafluoro-4-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]benzamide (CID 17336686) is 2,3,5,6-tetrafluoro-4-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]benzamide.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]benzamide?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]benzamide is COc1c(F)c(F)c(C(=O)NCc2ccc(-c3nc4ncccc4o3)cc2)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]benzamide?
The InChIKey is LOFBTVKOERGSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F4N3O3/c1-30-18-16(24)14(22)13(15(23)17(18)25)20(29)27-9-10-4-6-11(7-5-10)21-28-19-12(31-21)3-2-8-26-19/h2-8H,9H2,1H3,(H,27,29).
What are the key properties of 2,3,5,6-tetrafluoro-4-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]benzamide?
2,3,5,6-tetrafluoro-4-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]benzamide has a molecular weight of 431.35 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]benzamide is sourced from PubChem (CID 17336686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).