N-(3-chloro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-ethynyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide

C38H26ClF3N6O4 — CID 123738037

IUPACN-(3-chloro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-ethynyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide
SMILESC#Cc1cccc(C(=O)Nc2cc(Oc3cncnc3)cc(C(F)(F)F)c2)c1.Cc1cccc(C(=O)Nc2cc(Cl)cc(Oc3cncnc3)c2)c1
InChIInChI=1S/C20H12F3N3O2.C18H14ClN3O2/c1-2-13-4-3-5-14(6-13)19(27)26-16-7-15(20(21,22)23)8-17(9-16)28-18-10-24-12-25-11-18;1-12-3-2-4-13(5-12)18(23)22-15-6-14(19)7-16(8-15)24-17-9-20-11-21-10-17/h1,3-12H,(H,26,27);2-11H,1H3,(H,22,23)
InChIKeyKLZJYZVJAJASAQ-UHFFFAOYSA-N
MW723.11 g/mol
LogP9.00
Rot. Bonds8

About N-(3-chloro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-ethynyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide

N-(3-chloro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-ethynyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 123738037) has the molecular formula C38H26ClF3N6O4 and a molecular weight of 723.11 g/mol. Its IUPAC name is N-(3-chloro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-ethynyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-(3-chloro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-ethynyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide
PubChem CID123738037
Molecular FormulaC38H26ClF3N6O4
Molecular Weight723.11 g/mol
Exact Mass722.17
IUPAC NameN-(3-chloro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-ethynyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide
SMILESC#Cc1cccc(C(=O)Nc2cc(Oc3cncnc3)cc(C(F)(F)F)c2)c1.Cc1cccc(C(=O)Nc2cc(Cl)cc(Oc3cncnc3)c2)c1
InChIInChI=1S/C20H12F3N3O2.C18H14ClN3O2/c1-2-13-4-3-5-14(6-13)19(27)26-16-7-15(20(21,22)23)8-17(9-16)28-18-10-24-12-25-11-18;1-12-3-2-4-13(5-12)18(23)22-15-6-14(19)7-16(8-15)24-17-9-20-11-21-10-17/h1,3-12H,(H,26,27);2-11H,1H3,(H,22,23)
InChIKeyKLZJYZVJAJASAQ-UHFFFAOYSA-N
XLogP9.00
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.11
LogP ≤ 59.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-5-ethynyl-2-fluorobenzamide
CID 58337418
3-ethynyl-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide
CID 58337448
3-ethynyl-4-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide
CID 58337484
N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide
CID 58337486
3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide
CID 58337503
3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide
CID 58337515
5-ethynyl-2-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide
CID 58337570
3-ethynyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide
CID 58337571
3-ethynyl-N-(4-fluoro-3-pyrimidin-5-yloxyphenyl)benzamide
CID 58337590
3-ethynyl-2-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide
CID 58337592
3-chloro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide
CID 58337619
3-cyano-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide
CID 58337628

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-ethynyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-(3-chloro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-ethynyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide (CID 123738037) is N-(3-chloro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-ethynyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-(3-chloro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-ethynyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-(3-chloro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-ethynyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide is C#Cc1cccc(C(=O)Nc2cc(Oc3cncnc3)cc(C(F)(F)F)c2)c1.Cc1cccc(C(=O)Nc2cc(Cl)cc(Oc3cncnc3)c2)c1.
What is the InChIKey of N-(3-chloro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-ethynyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is KLZJYZVJAJASAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N3O2.C18H14ClN3O2/c1-2-13-4-3-5-14(6-13)19(27)26-16-7-15(20(21,22)23)8-17(9-16)28-18-10-24-12-25-11-18;1-12-3-2-4-13(5-12)18(23)22-15-6-14(19)7-16(8-15)24-17-9-20-11-21-10-17/h1,3-12H,(H,26,27);2-11H,1H3,(H,22,23).
What are the key properties of N-(3-chloro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-ethynyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide?
N-(3-chloro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-ethynyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 723.11 g/mol, XLogP of 9.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-ethynyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 123738037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).