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

C38H27F3N6O4 — CID 123611632

IUPAC3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide
SMILESC#Cc1cccc(C(=O)Nc2cccc(Oc3cncnc3)c2)c1.CC(F)(F)c1cccc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1
InChIInChI=1S/C19H14F3N3O2.C19H13N3O2/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;1-2-14-5-3-6-15(9-14)19(23)22-16-7-4-8-17(10-16)24-18-11-20-13-21-12-18/h2-11H,1H3,(H,25,26);1,3-13H,(H,22,23)
InChIKeyUCJBQQLPTQLTDZ-UHFFFAOYSA-N
MW688.67 g/mol
LogP8.27
Rot. Bonds9

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

3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide (PubChem CID 123611632) has the molecular formula C38H27F3N6O4 and a molecular weight of 688.67 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide
PubChem CID123611632
Molecular FormulaC38H27F3N6O4
Molecular Weight688.67 g/mol
Exact Mass688.20
IUPAC Name3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide
SMILESC#Cc1cccc(C(=O)Nc2cccc(Oc3cncnc3)c2)c1.CC(F)(F)c1cccc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1
InChIInChI=1S/C19H14F3N3O2.C19H13N3O2/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;1-2-14-5-3-6-15(9-14)19(23)22-16-7-4-8-17(10-16)24-18-11-20-13-21-12-18/h2-11H,1H3,(H,25,26);1,3-13H,(H,22,23)
InChIKeyUCJBQQLPTQLTDZ-UHFFFAOYSA-N
XLogP8.27
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.67
LogP ≤ 58.27
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-(2,6-difluorophenyl)-3-(3-(2-(3-(2-(dimethylamino)ethoxy)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571810
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
3-isopropyl-N-(4-methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)phenyl)benzamide
CID 44440294
3-isopropyl-N-(3-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)phenyl)benzamide
CID 44440297
N-(4-fluoro-3-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)phenyl)-3-isopropylbenzamide
CID 44440298
3-isopropyl-N-(3-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)-5-(trifluoromethyl)phenyl)benzamide
CID 44440299
N-(4-methyl-3-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)phenyl)-3-(trifluoromethyl)benzamide
CID 44440302
N-(3-Methyl-4-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)phenyl)-3-(trifluoromethyl)benzamide
CID 46929544
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-(2-morpholin-4-ylethoxy)phenyl]-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide
CID 141359112
N-[5-[2-(dimethylamino)ethoxy]-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 77108322

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide?
The IUPAC name of 3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide (CID 123611632) is 3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide.
What is the SMILES notation for 3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide?
The canonical SMILES for 3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide is C#Cc1cccc(C(=O)Nc2cccc(Oc3cncnc3)c2)c1.CC(F)(F)c1cccc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1.
What is the InChIKey of 3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide?
The InChIKey is UCJBQQLPTQLTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O2.C19H13N3O2/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;1-2-14-5-3-6-15(9-14)19(23)22-16-7-4-8-17(10-16)24-18-11-20-13-21-12-18/h2-11H,1H3,(H,25,26);1,3-13H,(H,22,23).
What are the key properties of 3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide?
3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide has a molecular weight of 688.67 g/mol, XLogP of 8.27, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide is sourced from PubChem (CID 123611632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).