4-methoxy-N-[3-[2-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]ethoxy]phenyl]benzamide

C21H17F4N3O3 — CID 133372618

IUPAC4-methoxy-N-[3-[2-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]ethoxy]phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2cccc(OCCNc3c(F)c(F)nc(F)c3F)c2)cc1
InChIInChI=1S/C21H17F4N3O3/c1-30-14-7-5-12(6-8-14)21(29)27-13-3-2-4-15(11-13)31-10-9-26-18-16(22)19(24)28-20(25)17(18)23/h2-8,11H,9-10H2,1H3,(H,26,28)(H,27,29)
InChIKeyJQKOPDJRJYAZRL-UHFFFAOYSA-N
MW435.38 g/mol
LogP4.39
Rot. Bonds8

About 4-methoxy-N-[3-[2-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]ethoxy]phenyl]benzamide

4-methoxy-N-[3-[2-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]ethoxy]phenyl]benzamide (PubChem CID 133372618) has the molecular formula C21H17F4N3O3 and a molecular weight of 435.38 g/mol. Its IUPAC name is 4-methoxy-N-[3-[2-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]ethoxy]phenyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[3-[2-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]ethoxy]phenyl]benzamide
PubChem CID133372618
Molecular FormulaC21H17F4N3O3
Molecular Weight435.38 g/mol
Exact Mass435.12
IUPAC Name4-methoxy-N-[3-[2-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]ethoxy]phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2cccc(OCCNc3c(F)c(F)nc(F)c3F)c2)cc1
InChIInChI=1S/C21H17F4N3O3/c1-30-14-7-5-12(6-8-14)21(29)27-13-3-2-4-15(11-13)31-10-9-26-18-16(22)19(24)28-20(25)17(18)23/h2-8,11H,9-10H2,1H3,(H,26,28)(H,27,29)
InChIKeyJQKOPDJRJYAZRL-UHFFFAOYSA-N
XLogP4.39
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.38
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-methoxyphenoxy)ethylamino]-N-(3-methoxyphenyl)pyridine-4-carboxamide
CID 109174968
3-(2-methoxyethoxy)-N-[2-(4-methoxyphenoxy)ethyl]aniline
CID 54803079
N-[3-(cyanomethoxy)phenyl]-4-methoxybenzamide
CID 43369186
4-hexoxy-N-(3-methoxyphenyl)benzamide
CID 4933605
4-methoxy-N-[6-[2-(4-methoxyphenoxy)ethylamino]-3-pyridinyl]benzamide
CID 113014697
N-hydroxy-4-[[3-[(4-methoxybenzoyl)amino]phenoxy]methyl]benzamide
CID 153407823
N-[3-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-methylbenzamide
CID 19644977
N-[3-(2-phenoxyethoxy)phenyl]-4-propoxybenzamide
CID 17123567
3-[2-(4-methoxyanilino)ethoxy]benzoic acid
CID 103234904
4-butoxy-N-(3-hexoxyphenyl)benzamide
CID 17094812
4-(2-methylpropoxy)-N-[3-(2-phenoxyethoxy)phenyl]benzamide
CID 17123566
2-fluoro-4-methoxy-N-[3-(2-methoxyethoxy)phenyl]benzamide
CID 87026628

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[3-[2-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]ethoxy]phenyl]benzamide?
The IUPAC name of 4-methoxy-N-[3-[2-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]ethoxy]phenyl]benzamide (CID 133372618) is 4-methoxy-N-[3-[2-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]ethoxy]phenyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[3-[2-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]ethoxy]phenyl]benzamide?
The canonical SMILES for 4-methoxy-N-[3-[2-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]ethoxy]phenyl]benzamide is COc1ccc(C(=O)Nc2cccc(OCCNc3c(F)c(F)nc(F)c3F)c2)cc1.
What is the InChIKey of 4-methoxy-N-[3-[2-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]ethoxy]phenyl]benzamide?
The InChIKey is JQKOPDJRJYAZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O3/c1-30-14-7-5-12(6-8-14)21(29)27-13-3-2-4-15(11-13)31-10-9-26-18-16(22)19(24)28-20(25)17(18)23/h2-8,11H,9-10H2,1H3,(H,26,28)(H,27,29).
What are the key properties of 4-methoxy-N-[3-[2-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]ethoxy]phenyl]benzamide?
4-methoxy-N-[3-[2-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]ethoxy]phenyl]benzamide has a molecular weight of 435.38 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[3-[2-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]ethoxy]phenyl]benzamide is sourced from PubChem (CID 133372618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).