N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;bis(N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide);3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;methane;3-methyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide

C115H86F3N21O12 — CID 157099941

IUPACN-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;bis(N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide);3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;methane;3-methyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide
SMILESC.C#Cc1cccc(C(=O)Nc2cc(C#N)cc(Oc3cncnc3)c2)c1.C#Cc1cccc(C(=O)Nc2cccc(Oc3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cc(C#N)cc(Oc3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cc(C#N)cc(Oc3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cc(Oc3cncnc3)cc(C(F)(F)F)c2)c1.Cc1cccc(C(=O)Nc2cccc(Oc3cncnc3)c2)c1
InChIInChI=1S/C20H12N4O2.C19H14F3N3O2.2C19H14N4O2.C19H13N3O2.C18H15N3O2.CH4/c1-2-14-4-3-5-16(6-14)20(25)24-17-7-15(10-21)8-18(9-17)26-19-11-22-13-23-12-19;1-12-3-2-4-13(5-12)18(26)25-15-6-14(19(20,21)22)7-16(8-15)27-17-9-23-11-24-10-17;2*1-13-3-2-4-15(5-13)19(24)23-16-6-14(9-20)7-17(8-16)25-18-10-21-12-22-11-18;1-2-14-5-3-6-15(9-14)19(23)22-16-7-4-8-17(10-16)24-18-11-20-13-21-12-18;1-13-4-2-5-14(8-13)18(22)21-15-6-3-7-16(9-15)23-17-10-19-12-20-11-17;/h1,3-9,11-13H,(H,24,25);2-11H,1H3,(H,25,26);2*2-8,10-12H,1H3,(H,23,24);1,3-13H,(H,22,23);2-12H,1H3,(H,21,22);1H4
InChIKeyAFQLVFFCQDOOCF-UHFFFAOYSA-N
MW2011.08 g/mol
LogP23.59
Rot. Bonds24

About N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;bis(N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide);3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;methane;3-methyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide

N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;bis(N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide);3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;methane;3-methyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 157099941) has the molecular formula C115H86F3N21O12 and a molecular weight of 2011.08 g/mol. Its IUPAC name is N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;bis(N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide);3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;methane;3-methyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;bis(N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide);3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;methane;3-methyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide
PubChem CID157099941
Molecular FormulaC115H86F3N21O12
Molecular Weight2011.08 g/mol
Exact Mass2009.67
IUPAC NameN-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;bis(N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide);3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;methane;3-methyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide
SMILESC.C#Cc1cccc(C(=O)Nc2cc(C#N)cc(Oc3cncnc3)c2)c1.C#Cc1cccc(C(=O)Nc2cccc(Oc3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cc(C#N)cc(Oc3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cc(C#N)cc(Oc3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cc(Oc3cncnc3)cc(C(F)(F)F)c2)c1.Cc1cccc(C(=O)Nc2cccc(Oc3cncnc3)c2)c1
InChIInChI=1S/C20H12N4O2.C19H14F3N3O2.2C19H14N4O2.C19H13N3O2.C18H15N3O2.CH4/c1-2-14-4-3-5-16(6-14)20(25)24-17-7-15(10-21)8-18(9-17)26-19-11-22-13-23-12-19;1-12-3-2-4-13(5-12)18(26)25-15-6-14(19(20,21)22)7-16(8-15)27-17-9-23-11-24-10-17;2*1-13-3-2-4-15(5-13)19(24)23-16-6-14(9-20)7-17(8-16)25-18-10-21-12-22-11-18;1-2-14-5-3-6-15(9-14)19(23)22-16-7-4-8-17(10-16)24-18-11-20-13-21-12-18;1-13-4-2-5-14(8-13)18(22)21-15-6-3-7-16(9-15)23-17-10-19-12-20-11-17;/h1,3-9,11-13H,(H,24,25);2-11H,1H3,(H,25,26);2*2-8,10-12H,1H3,(H,23,24);1,3-13H,(H,22,23);2-12H,1H3,(H,21,22);1H4
InChIKeyAFQLVFFCQDOOCF-UHFFFAOYSA-N
XLogP23.59
TPSA456.03 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds24
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002011.08
LogP ≤ 523.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;bis(N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide);3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;methane;3-methyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide with MolForge

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Related Compounds

N-(3-cyano-5-(pyrimidin-5-yloxy)phenyl)-3-Fluorobenzamide
CID 52913683
3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide
CID 58337503
3-cyano-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide
CID 58337532
5-cyano-2-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide
CID 58337551
3-ethynyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide
CID 58337571
5-cyano-N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-2-fluorobenzamide
CID 58337587
3-cyano-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide
CID 58337628
3-cyano-4-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide
CID 58337649
3-cyano-N-(4-fluoro-3-pyrimidin-5-yloxyphenyl)benzamide
CID 58337658
3-cyano-2-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide
CID 58337681
3-cyano-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide
CID 58337682
3-cyano-N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)benzamide
CID 58337700

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;bis(N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide);3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;methane;3-methyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;bis(N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide);3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;methane;3-methyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide (CID 157099941) is N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;bis(N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide);3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;methane;3-methyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;bis(N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide);3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;methane;3-methyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;bis(N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide);3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;methane;3-methyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide is C.C#Cc1cccc(C(=O)Nc2cc(C#N)cc(Oc3cncnc3)c2)c1.C#Cc1cccc(C(=O)Nc2cccc(Oc3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cc(C#N)cc(Oc3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cc(C#N)cc(Oc3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cc(Oc3cncnc3)cc(C(F)(F)F)c2)c1.Cc1cccc(C(=O)Nc2cccc(Oc3cncnc3)c2)c1.
What is the InChIKey of N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;bis(N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide);3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;methane;3-methyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is AFQLVFFCQDOOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N4O2.C19H14F3N3O2.2C19H14N4O2.C19H13N3O2.C18H15N3O2.CH4/c1-2-14-4-3-5-16(6-14)20(25)24-17-7-15(10-21)8-18(9-17)26-19-11-22-13-23-12-19;1-12-3-2-4-13(5-12)18(26)25-15-6-14(19(20,21)22)7-16(8-15)27-17-9-23-11-24-10-17;2*1-13-3-2-4-15(5-13)19(24)23-16-6-14(9-20)7-17(8-16)25-18-10-21-12-22-11-18;1-2-14-5-3-6-15(9-14)19(23)22-16-7-4-8-17(10-16)24-18-11-20-13-21-12-18;1-13-4-2-5-14(8-13)18(22)21-15-6-3-7-16(9-15)23-17-10-19-12-20-11-17;/h1,3-9,11-13H,(H,24,25);2-11H,1H3,(H,25,26);2*2-8,10-12H,1H3,(H,23,24);1,3-13H,(H,22,23);2-12H,1H3,(H,21,22);1H4.
What are the key properties of N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;bis(N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide);3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;methane;3-methyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide?
N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;bis(N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide);3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;methane;3-methyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 2011.08 g/mol, XLogP of 23.59, 24 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;bis(N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide);3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;methane;3-methyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 157099941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).