N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-2-fluoro-3-methylbenzamide;3-ethynyl-2-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-4-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide

C56H34F7N9O6 — CID 123507104

IUPACN-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-2-fluoro-3-methylbenzamide;3-ethynyl-2-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-4-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide
SMILESC#Cc1cc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)ccc1F.C#Cc1cccc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1F.Cc1cccc(C(=O)Nc2cc(F)c(F)c(Oc3cncnc3)c2)c1F
InChIInChI=1S/2C19H11F2N3O2.C18H12F3N3O2/c1-2-12-5-13(3-4-18(12)21)19(25)24-15-6-14(20)7-16(8-15)26-17-9-22-11-23-10-17;1-2-12-4-3-5-17(18(12)21)19(25)24-14-6-13(20)7-15(8-14)26-16-9-22-11-23-10-16;1-10-3-2-4-13(16(10)20)18(25)24-11-5-14(19)17(21)15(6-11)26-12-7-22-9-23-8-12/h2*1,3-11H,(H,24,25);2-9H,1H3,(H,24,25)
InChIKeyHXZAWWUIPCMFLA-UHFFFAOYSA-N
MW1061.93 g/mol
LogP11.81
Rot. Bonds12

About N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-2-fluoro-3-methylbenzamide;3-ethynyl-2-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-4-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide

N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-2-fluoro-3-methylbenzamide;3-ethynyl-2-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-4-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide (PubChem CID 123507104) has the molecular formula C56H34F7N9O6 and a molecular weight of 1061.93 g/mol. Its IUPAC name is N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-2-fluoro-3-methylbenzamide;3-ethynyl-2-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-4-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide.

Molecular Properties

Compound NameN-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-2-fluoro-3-methylbenzamide;3-ethynyl-2-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-4-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide
PubChem CID123507104
Molecular FormulaC56H34F7N9O6
Molecular Weight1061.93 g/mol
Exact Mass1061.25
IUPAC NameN-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-2-fluoro-3-methylbenzamide;3-ethynyl-2-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-4-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide
SMILESC#Cc1cc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)ccc1F.C#Cc1cccc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1F.Cc1cccc(C(=O)Nc2cc(F)c(F)c(Oc3cncnc3)c2)c1F
InChIInChI=1S/2C19H11F2N3O2.C18H12F3N3O2/c1-2-12-5-13(3-4-18(12)21)19(25)24-15-6-14(20)7-16(8-15)26-17-9-22-11-23-10-17;1-2-12-4-3-5-17(18(12)21)19(25)24-14-6-13(20)7-15(8-14)26-16-9-22-11-23-10-16;1-10-3-2-4-13(16(10)20)18(25)24-11-5-14(19)17(21)15(6-11)26-12-7-22-9-23-8-12/h2*1,3-11H,(H,24,25);2-9H,1H3,(H,24,25)
InChIKeyHXZAWWUIPCMFLA-UHFFFAOYSA-N
XLogP11.81
TPSA192.33 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001061.93
LogP ≤ 511.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-2-fluoro-3-methylbenzamide;3-ethynyl-2-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-4-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide with MolForge

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Related Compounds

3-ethynyl-2-fluoro-N-[3-[(5-fluoro-3-pyridinyl)oxy]phenyl]benzamide
CID 58337432
N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-methyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide
CID 123377102
5-cyano-N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-2-fluorobenzamide
CID 58337587
N-[3-chloro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-methylpyridine-2-carboxamide;bis(N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide);N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-5-ethynyl-2-fluorobenzamide;3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;methane
CID 161246066
N-[3-[(5-chloro-3-pyridinyl)oxy]phenyl]-3-methylbenzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-5-methylpyridine-2-carboxamide;4-ethoxy-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)pyridine-2-carboxamide;3-ethynyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide;3-methyl-N-[3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]benzamide
CID 159281341
N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[4-chloro-3-[pyrimidin-5-yl(trideuteriomethyl)amino]phenyl]-3-methylbenzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]-3-methylbenzamide;N-(3-fluoro-5-pyridin-3-yloxyphenyl)-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-1,3-thiazole-4-carboxamide;methane
CID 159234077
N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-methoxy-N-(3-pyridin-3-yloxyphenyl)benzamide;3-methyl-N-[3-[(6-methyl-3-pyridinyl)oxy]phenyl]benzamide;3-methyl-N-(3-pyridin-3-yloxyphenyl)benzamide;6-methyl-N-(3-pyridin-3-yloxyphenyl)pyridine-2-carboxamide
CID 161093395
N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-4-oxo-1H-pyridine-2-carboxamide
CID 58337549
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
N-(3,4-dimethyl-5-pyrimidin-5-yloxyphenyl)-5-fluoropyridine-2-carboxamide
CID 123137706
3-(dimethylsulfamoyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide
CID 159213971
2-fluoro-N-(3-fluoro-4-methylphenyl)-3-methylbenzamide
CID 80718596

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-2-fluoro-3-methylbenzamide;3-ethynyl-2-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-4-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide?
The IUPAC name of N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-2-fluoro-3-methylbenzamide;3-ethynyl-2-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-4-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide (CID 123507104) is N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-2-fluoro-3-methylbenzamide;3-ethynyl-2-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-4-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide.
What is the SMILES notation for N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-2-fluoro-3-methylbenzamide;3-ethynyl-2-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-4-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide?
The canonical SMILES for N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-2-fluoro-3-methylbenzamide;3-ethynyl-2-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-4-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide is C#Cc1cc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)ccc1F.C#Cc1cccc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1F.Cc1cccc(C(=O)Nc2cc(F)c(F)c(Oc3cncnc3)c2)c1F.
What is the InChIKey of N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-2-fluoro-3-methylbenzamide;3-ethynyl-2-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-4-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide?
The InChIKey is HXZAWWUIPCMFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H11F2N3O2.C18H12F3N3O2/c1-2-12-5-13(3-4-18(12)21)19(25)24-15-6-14(20)7-16(8-15)26-17-9-22-11-23-10-17;1-2-12-4-3-5-17(18(12)21)19(25)24-14-6-13(20)7-15(8-14)26-16-9-22-11-23-10-16;1-10-3-2-4-13(16(10)20)18(25)24-11-5-14(19)17(21)15(6-11)26-12-7-22-9-23-8-12/h2*1,3-11H,(H,24,25);2-9H,1H3,(H,24,25).
What are the key properties of N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-2-fluoro-3-methylbenzamide;3-ethynyl-2-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-4-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide?
N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-2-fluoro-3-methylbenzamide;3-ethynyl-2-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-4-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide has a molecular weight of 1061.93 g/mol, XLogP of 11.81, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-2-fluoro-3-methylbenzamide;3-ethynyl-2-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-4-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide is sourced from PubChem (CID 123507104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).