N-(3-chloro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide

C37H28ClF3N6O4 — CID 123539794

IUPACN-(3-chloro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide
SMILESCC(F)(F)c1cccc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cc(Cl)cc(Oc3cncnc3)c2)c1
InChIInChI=1S/C19H14F3N3O2.C18H14ClN3O2/c1-19(21,22)13-4-2-3-12(5-13)18(26)25-15-6-14(20)7-16(8-15)27-17-9-23-11-24-10-17;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/h2-11H,1H3,(H,25,26);2-11H,1H3,(H,22,23)
InChIKeyDRXGGHLIUCZPDE-UHFFFAOYSA-N
MW713.12 g/mol
LogP9.26
Rot. Bonds9

About N-(3-chloro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide

N-(3-chloro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide (PubChem CID 123539794) has the molecular formula C37H28ClF3N6O4 and a molecular weight of 713.12 g/mol. Its IUPAC name is N-(3-chloro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide.

Molecular Properties

Compound NameN-(3-chloro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide
PubChem CID123539794
Molecular FormulaC37H28ClF3N6O4
Molecular Weight713.12 g/mol
Exact Mass712.18
IUPAC NameN-(3-chloro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide
SMILESCC(F)(F)c1cccc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cc(Cl)cc(Oc3cncnc3)c2)c1
InChIInChI=1S/C19H14F3N3O2.C18H14ClN3O2/c1-19(21,22)13-4-2-3-12(5-13)18(26)25-15-6-14(20)7-16(8-15)27-17-9-23-11-24-10-17;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/h2-11H,1H3,(H,25,26);2-11H,1H3,(H,22,23)
InChIKeyDRXGGHLIUCZPDE-UHFFFAOYSA-N
XLogP9.26
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.12
LogP ≤ 59.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-fluoro-N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 137657103
N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 77108321
3-fluoro-N-[2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 137653208
N-[2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 145958727
N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-fluoro-3-(trifluoromethyl)benzamide
CID 162658454
5-chloro-2-fluoro-N-(5-pyrimidin-5-yloxy-3-pyridinyl)benzamide
CID 51038162
N-(5-chloro-2-fluorophenyl)-3-(3-{2-[(3-{[2-(dimethylamino)ethyl]oxy}phenyl)-amino]-4-pyrimidinyl}imidazo[1,2-a]pyridin-2-yl)benzamide
CID 59452617
3-chloro-N-(2-pyrimidin-5-yloxy-4-pyridinyl)benzamide
CID 58349195
N-(3-Chloro-4-fluorophenyl)-4-{[2-(4-fluorophenyl)pyrimidin-4-YL]oxy}benzamide
CID 53011482
N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide
CID 24962906
N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-5-ethynyl-2-fluorobenzamide
CID 58337418
3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide
CID 58337425

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide?
The IUPAC name of N-(3-chloro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide (CID 123539794) is N-(3-chloro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide.
What is the SMILES notation for N-(3-chloro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide?
The canonical SMILES for N-(3-chloro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide is CC(F)(F)c1cccc(C(=O)Nc2cc(F)cc(Oc3cncnc3)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-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide?
The InChIKey is DRXGGHLIUCZPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O2.C18H14ClN3O2/c1-19(21,22)13-4-2-3-12(5-13)18(26)25-15-6-14(20)7-16(8-15)27-17-9-23-11-24-10-17;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/h2-11H,1H3,(H,25,26);2-11H,1H3,(H,22,23).
What are the key properties of N-(3-chloro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide?
N-(3-chloro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide has a molecular weight of 713.12 g/mol, XLogP of 9.26, 9 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-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide is sourced from PubChem (CID 123539794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).