N'-(3-fluoro-4-hydroxyphenyl)-N-(4-fluorophenyl)propanediamide;N'-(4-fluorophenyl)-2-(3-fluoro-4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)propanediamide

C36H26F4N6O6S — CID 69426880

IUPACN'-(3-fluoro-4-hydroxyphenyl)-N-(4-fluorophenyl)propanediamide;N'-(4-fluorophenyl)-2-(3-fluoro-4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)propanediamide
SMILESNC(=O)C(C(=O)Nc1ccc(F)cc1)c1ccc(Oc2ncnc3sccc23)c(F)c1.O=C(CC(=O)Nc1ccc(O)c(F)c1)Nc1ccc(F)cc1
InChIInChI=1S/C21H14F2N4O3S.C15H12F2N2O3/c22-12-2-4-13(5-3-12)27-19(29)17(18(24)28)11-1-6-16(15(23)9-11)30-20-14-7-8-31-21(14)26-10-25-20;16-9-1-3-10(4-2-9)18-14(21)8-15(22)19-11-5-6-13(20)12(17)7-11/h1-10,17H,(H2,24,28)(H,27,29);1-7,20H,8H2,(H,18,21)(H,19,22)
InChIKeyVVXRMCKBJYKQEF-UHFFFAOYSA-N
MW746.70 g/mol
LogP6.61
Rot. Bonds10

About N'-(3-fluoro-4-hydroxyphenyl)-N-(4-fluorophenyl)propanediamide;N'-(4-fluorophenyl)-2-(3-fluoro-4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)propanediamide

N'-(3-fluoro-4-hydroxyphenyl)-N-(4-fluorophenyl)propanediamide;N'-(4-fluorophenyl)-2-(3-fluoro-4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)propanediamide (PubChem CID 69426880) has the molecular formula C36H26F4N6O6S and a molecular weight of 746.70 g/mol. Its IUPAC name is N'-(3-fluoro-4-hydroxyphenyl)-N-(4-fluorophenyl)propanediamide;N'-(4-fluorophenyl)-2-(3-fluoro-4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)propanediamide.

Molecular Properties

Compound NameN'-(3-fluoro-4-hydroxyphenyl)-N-(4-fluorophenyl)propanediamide;N'-(4-fluorophenyl)-2-(3-fluoro-4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)propanediamide
PubChem CID69426880
Molecular FormulaC36H26F4N6O6S
Molecular Weight746.70 g/mol
Exact Mass746.16
IUPAC NameN'-(3-fluoro-4-hydroxyphenyl)-N-(4-fluorophenyl)propanediamide;N'-(4-fluorophenyl)-2-(3-fluoro-4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)propanediamide
SMILESNC(=O)C(C(=O)Nc1ccc(F)cc1)c1ccc(Oc2ncnc3sccc23)c(F)c1.O=C(CC(=O)Nc1ccc(O)c(F)c1)Nc1ccc(F)cc1
InChIInChI=1S/C21H14F2N4O3S.C15H12F2N2O3/c22-12-2-4-13(5-3-12)27-19(29)17(18(24)28)11-1-6-16(15(23)9-11)30-20-14-7-8-31-21(14)26-10-25-20;16-9-1-3-10(4-2-9)18-14(21)8-15(22)19-11-5-6-13(20)12(17)7-11/h1-10,17H,(H2,24,28)(H,27,29);1-7,20H,8H2,(H,18,21)(H,19,22)
InChIKeyVVXRMCKBJYKQEF-UHFFFAOYSA-N
XLogP6.61
TPSA185.63 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.70
LogP ≤ 56.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N'-(4-fluorophenyl)-2-[3-fluoro-4-[6-(4-phenylmethoxyanilino)pyrimidin-4-yl]oxyphenyl]propanediamide
CID 66917623
N-(3,4-dimethoxyphenyl)-2-thieno[2,3-d]pyrimidin-4-yloxyacetamide
CID 2614117
N-[1-(4-fluorophenyl)ethyl]-2-thieno[2,3-d]pyrimidin-4-yloxyacetamide
CID 4878715
2-[3-fluoro-4-[5-[(4-oxocyclohexylidene)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N'-(4-fluorophenyl)propanediamide
CID 69201656
N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)acetamide
CID 8933027
N'-[4-[6-(dimethylcarbamoylamino)pyrimidin-4-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide
CID 23153603
N'-[3-fluoro-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-(4-fluorophenyl)propanediamide
CID 58799048
N'-[3-fluoro-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-(4-fluorophenyl)propanediamide;hydrochloride
CID 131726247
N-(3-methoxyphenyl)-2-thieno[2,3-d]pyrimidin-4-yloxyacetamide
CID 2705200
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 8951579
(2R)-N-(4-fluorophenyl)-2-phenyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
CID 7889230
N'-(4-fluoro-2-methylphenyl)-2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanediamide
CID 69202055

Frequently Asked Questions

What is the IUPAC name of N'-(3-fluoro-4-hydroxyphenyl)-N-(4-fluorophenyl)propanediamide;N'-(4-fluorophenyl)-2-(3-fluoro-4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)propanediamide?
The IUPAC name of N'-(3-fluoro-4-hydroxyphenyl)-N-(4-fluorophenyl)propanediamide;N'-(4-fluorophenyl)-2-(3-fluoro-4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)propanediamide (CID 69426880) is N'-(3-fluoro-4-hydroxyphenyl)-N-(4-fluorophenyl)propanediamide;N'-(4-fluorophenyl)-2-(3-fluoro-4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)propanediamide.
What is the SMILES notation for N'-(3-fluoro-4-hydroxyphenyl)-N-(4-fluorophenyl)propanediamide;N'-(4-fluorophenyl)-2-(3-fluoro-4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)propanediamide?
The canonical SMILES for N'-(3-fluoro-4-hydroxyphenyl)-N-(4-fluorophenyl)propanediamide;N'-(4-fluorophenyl)-2-(3-fluoro-4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)propanediamide is NC(=O)C(C(=O)Nc1ccc(F)cc1)c1ccc(Oc2ncnc3sccc23)c(F)c1.O=C(CC(=O)Nc1ccc(O)c(F)c1)Nc1ccc(F)cc1.
What is the InChIKey of N'-(3-fluoro-4-hydroxyphenyl)-N-(4-fluorophenyl)propanediamide;N'-(4-fluorophenyl)-2-(3-fluoro-4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)propanediamide?
The InChIKey is VVXRMCKBJYKQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N4O3S.C15H12F2N2O3/c22-12-2-4-13(5-3-12)27-19(29)17(18(24)28)11-1-6-16(15(23)9-11)30-20-14-7-8-31-21(14)26-10-25-20;16-9-1-3-10(4-2-9)18-14(21)8-15(22)19-11-5-6-13(20)12(17)7-11/h1-10,17H,(H2,24,28)(H,27,29);1-7,20H,8H2,(H,18,21)(H,19,22).
What are the key properties of N'-(3-fluoro-4-hydroxyphenyl)-N-(4-fluorophenyl)propanediamide;N'-(4-fluorophenyl)-2-(3-fluoro-4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)propanediamide?
N'-(3-fluoro-4-hydroxyphenyl)-N-(4-fluorophenyl)propanediamide;N'-(4-fluorophenyl)-2-(3-fluoro-4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)propanediamide has a molecular weight of 746.70 g/mol, XLogP of 6.61, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-fluoro-4-hydroxyphenyl)-N-(4-fluorophenyl)propanediamide;N'-(4-fluorophenyl)-2-(3-fluoro-4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)propanediamide is sourced from PubChem (CID 69426880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).