3-[5-[3-cyano-5-[(3-fluorobenzoyl)amino]phenoxy]pyrimidin-1-ium-1-yl]-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-5-(trifluoromethoxy)benzamide

C36H21F5N7O5+ — CID 123467811

IUPAC3-[5-[3-cyano-5-[(3-fluorobenzoyl)amino]phenoxy]pyrimidin-1-ium-1-yl]-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-5-(trifluoromethoxy)benzamide
SMILESN#Cc1cc(NC(=O)c2cccc(F)c2)cc(Oc2cnc[n+](-c3cc(OC(F)(F)F)cc(C(=O)Nc4cc(F)cc(Oc5cncnc5)c4)c3)c2)c1
InChIInChI=1S/C36H20F5N7O5/c37-24-3-1-2-22(6-24)34(49)46-26-4-21(14-42)5-29(11-26)52-33-17-45-20-48(18-33)28-7-23(8-31(13-28)53-36(39,40)41)35(50)47-27-9-25(38)10-30(12-27)51-32-15-43-19-44-16-32/h1-13,15-20H,(H-,46,47,49,50)/p+1
InChIKeyKKJWPALFESKJRN-UHFFFAOYSA-O
MW726.60 g/mol
LogP7.29
Rot. Bonds10

About 3-[5-[3-cyano-5-[(3-fluorobenzoyl)amino]phenoxy]pyrimidin-1-ium-1-yl]-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-5-(trifluoromethoxy)benzamide

3-[5-[3-cyano-5-[(3-fluorobenzoyl)amino]phenoxy]pyrimidin-1-ium-1-yl]-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-5-(trifluoromethoxy)benzamide (PubChem CID 123467811) has the molecular formula C36H21F5N7O5+ and a molecular weight of 726.60 g/mol. Its IUPAC name is 3-[5-[3-cyano-5-[(3-fluorobenzoyl)amino]phenoxy]pyrimidin-1-ium-1-yl]-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-5-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name3-[5-[3-cyano-5-[(3-fluorobenzoyl)amino]phenoxy]pyrimidin-1-ium-1-yl]-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-5-(trifluoromethoxy)benzamide
PubChem CID123467811
Molecular FormulaC36H21F5N7O5+
Molecular Weight726.60 g/mol
Exact Mass726.15
IUPAC Name3-[5-[3-cyano-5-[(3-fluorobenzoyl)amino]phenoxy]pyrimidin-1-ium-1-yl]-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-5-(trifluoromethoxy)benzamide
SMILESN#Cc1cc(NC(=O)c2cccc(F)c2)cc(Oc2cnc[n+](-c3cc(OC(F)(F)F)cc(C(=O)Nc4cc(F)cc(Oc5cncnc5)c4)c3)c2)c1
InChIInChI=1S/C36H20F5N7O5/c37-24-3-1-2-22(6-24)34(49)46-26-4-21(14-42)5-29(11-26)52-33-17-45-20-48(18-33)28-7-23(8-31(13-28)53-36(39,40)41)35(50)47-27-9-25(38)10-30(12-27)51-32-15-43-19-44-16-32/h1-13,15-20H,(H-,46,47,49,50)/p+1
InChIKeyKKJWPALFESKJRN-UHFFFAOYSA-O
XLogP7.29
TPSA152.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.60
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[5-[3-[(3-fluorobenzoyl)amino]-5-(methylamino)phenoxy]pyrimidin-1-ium-1-yl]-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-5-(trifluoromethoxy)benzamide
CID 123843045
3-cyano-N-(5-pyrimidin-5-yloxy-3-pyridinyl)benzamide
CID 58349136
N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-methyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide
CID 123377102
3-(dimethylsulfamoyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide
CID 159213971
3-cyano-N-[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]benzamide
CID 58337556
N-(4-cyanophenyl)-3-fluorobenzamide
CID 1122145
N-[3-fluoro-5-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]-3-(trifluoromethoxy)benzamide
CID 45139573
N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide
CID 58337687
N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-4-(trihydroxymethoxy)pyridine-2-carboxamide
CID 123947462
3-fluoro-N-(6-pyrimidin-5-yloxypyrazin-2-yl)benzamide
CID 118707792
3-cyano-N-(3-pyridin-3-yloxyphenyl)benzamide
CID 58337716
N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-4-oxo-1H-pyridine-2-carboxamide
CID 58337549

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-cyano-5-[(3-fluorobenzoyl)amino]phenoxy]pyrimidin-1-ium-1-yl]-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-5-(trifluoromethoxy)benzamide?
The IUPAC name of 3-[5-[3-cyano-5-[(3-fluorobenzoyl)amino]phenoxy]pyrimidin-1-ium-1-yl]-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-5-(trifluoromethoxy)benzamide (CID 123467811) is 3-[5-[3-cyano-5-[(3-fluorobenzoyl)amino]phenoxy]pyrimidin-1-ium-1-yl]-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-5-(trifluoromethoxy)benzamide.
What is the SMILES notation for 3-[5-[3-cyano-5-[(3-fluorobenzoyl)amino]phenoxy]pyrimidin-1-ium-1-yl]-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-5-(trifluoromethoxy)benzamide?
The canonical SMILES for 3-[5-[3-cyano-5-[(3-fluorobenzoyl)amino]phenoxy]pyrimidin-1-ium-1-yl]-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-5-(trifluoromethoxy)benzamide is N#Cc1cc(NC(=O)c2cccc(F)c2)cc(Oc2cnc[n+](-c3cc(OC(F)(F)F)cc(C(=O)Nc4cc(F)cc(Oc5cncnc5)c4)c3)c2)c1.
What is the InChIKey of 3-[5-[3-cyano-5-[(3-fluorobenzoyl)amino]phenoxy]pyrimidin-1-ium-1-yl]-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-5-(trifluoromethoxy)benzamide?
The InChIKey is KKJWPALFESKJRN-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H20F5N7O5/c37-24-3-1-2-22(6-24)34(49)46-26-4-21(14-42)5-29(11-26)52-33-17-45-20-48(18-33)28-7-23(8-31(13-28)53-36(39,40)41)35(50)47-27-9-25(38)10-30(12-27)51-32-15-43-19-44-16-32/h1-13,15-20H,(H-,46,47,49,50)/p+1.
What are the key properties of 3-[5-[3-cyano-5-[(3-fluorobenzoyl)amino]phenoxy]pyrimidin-1-ium-1-yl]-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-5-(trifluoromethoxy)benzamide?
3-[5-[3-cyano-5-[(3-fluorobenzoyl)amino]phenoxy]pyrimidin-1-ium-1-yl]-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-5-(trifluoromethoxy)benzamide has a molecular weight of 726.60 g/mol, XLogP of 7.29, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-cyano-5-[(3-fluorobenzoyl)amino]phenoxy]pyrimidin-1-ium-1-yl]-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 123467811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).