N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]benzamide

C58H44F5N9O5 — CID 123907594

IUPACN-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]benzamide
SMILESC#Cc1cccc(C(=O)Nc2cccc(Oc3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cc(F)c(F)c(Oc3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cccc(N(C)c3cncc(C(F)(F)F)c3)c2)c1
InChIInChI=1S/C21H18F3N3O.C19H13N3O2.C18H13F2N3O2/c1-14-5-3-6-15(9-14)20(28)26-17-7-4-8-18(11-17)27(2)19-10-16(12-25-13-19)21(22,23)24;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;1-11-3-2-4-12(5-11)18(24)23-13-6-15(19)17(20)16(7-13)25-14-8-21-10-22-9-14/h3-13H,1-2H3,(H,26,28);1,3-13H,(H,22,23);2-10H,1H3,(H,23,24)
InChIKeyUPHLXDNVFSGRTQ-UHFFFAOYSA-N
MW1042.04 g/mol
LogP13.04
Rot. Bonds12

About N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]benzamide

N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]benzamide (PubChem CID 123907594) has the molecular formula C58H44F5N9O5 and a molecular weight of 1042.04 g/mol. Its IUPAC name is N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]benzamide.

Molecular Properties

Compound NameN-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]benzamide
PubChem CID123907594
Molecular FormulaC58H44F5N9O5
Molecular Weight1042.04 g/mol
Exact Mass1041.34
IUPAC NameN-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]benzamide
SMILESC#Cc1cccc(C(=O)Nc2cccc(Oc3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cc(F)c(F)c(Oc3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cccc(N(C)c3cncc(C(F)(F)F)c3)c2)c1
InChIInChI=1S/C21H18F3N3O.C19H13N3O2.C18H13F2N3O2/c1-14-5-3-6-15(9-14)20(28)26-17-7-4-8-18(11-17)27(2)19-10-16(12-25-13-19)21(22,23)24;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;1-11-3-2-4-12(5-11)18(24)23-13-6-15(19)17(20)16(7-13)25-14-8-21-10-22-9-14/h3-13H,1-2H3,(H,26,28);1,3-13H,(H,22,23);2-10H,1H3,(H,23,24)
InChIKeyUPHLXDNVFSGRTQ-UHFFFAOYSA-N
XLogP13.04
TPSA173.45 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001042.04
LogP ≤ 513.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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
3-[3-[2-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-ethoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide
CID 59452689
N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-[4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 59452796
N-(2,6-difluorophenyl)-3-{3-[2-({2-(ethyloxy)-4-[4-(1-methylethyl)-1-piperazinyl]phenyl}amino)-4-pyrimidinyl]imidazo[1,2-a]pyridin-2-yl}benzamide
CID 59452822
N-(2,6-difluorophenyl)-3-[3-(2-{[2-(ethyloxy)-4-(4-propyl-1-piperazinyl)phenyl]amino}-4-pyrimidinyl)imidazo[1,2-a]pyridin-2-yl]benzamide
CID 59452951
N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 59860279
2-fluoro-N-(2-phenyl-5-(pyridin-2-yloxy)pyridin-3-yl)-5-(pyrimidin-2-yl)-4-(trifluoromethyl)benzamide
CID 118392403
2-fluoro-N-(2-phenyl-5-(pyridin-4-ylmethoxy)pyridin-3-yl)-5-(pyrimidin-2-yl)-4-(trifluoromethyl)benzamide
CID 118393604
N-[4-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]-3-(trifluoromethyl)benzamide
CID 155532831
N-[3-[7-(ethylamino)-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
CID 11456170
N-[3-methoxy-5-[[1-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 11671793
N-[4-methyl-3-[[6-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]-3-(trifluoromethyl)benzamide
CID 57710289

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]benzamide?
The IUPAC name of N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]benzamide (CID 123907594) is N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]benzamide.
What is the SMILES notation for N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]benzamide?
The canonical SMILES for N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]benzamide is C#Cc1cccc(C(=O)Nc2cccc(Oc3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cc(F)c(F)c(Oc3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cccc(N(C)c3cncc(C(F)(F)F)c3)c2)c1.
What is the InChIKey of N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]benzamide?
The InChIKey is UPHLXDNVFSGRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O.C19H13N3O2.C18H13F2N3O2/c1-14-5-3-6-15(9-14)20(28)26-17-7-4-8-18(11-17)27(2)19-10-16(12-25-13-19)21(22,23)24;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;1-11-3-2-4-12(5-11)18(24)23-13-6-15(19)17(20)16(7-13)25-14-8-21-10-22-9-14/h3-13H,1-2H3,(H,26,28);1,3-13H,(H,22,23);2-10H,1H3,(H,23,24).
What are the key properties of N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]benzamide?
N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]benzamide has a molecular weight of 1042.04 g/mol, XLogP of 13.04, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]benzamide is sourced from PubChem (CID 123907594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).