N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N'-[3-(trifluoromethoxy)phenyl]propanediamide

C23H19F3N4O5 — CID 58968818

IUPACN-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N'-[3-(trifluoromethoxy)phenyl]propanediamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)CC(=O)Nc3cccc(OC(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C23H19F3N4O5/c1-27-22(33)19-12-17(9-10-28-19)34-16-7-5-14(6-8-16)29-20(31)13-21(32)30-15-3-2-4-18(11-15)35-23(24,25)26/h2-12H,13H2,1H3,(H,27,33)(H,29,31)(H,30,32)
InChIKeyVIVVLBUHIPNJIO-UHFFFAOYSA-N
MW488.42 g/mol
LogP4.10
Rot. Bonds8

About N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N'-[3-(trifluoromethoxy)phenyl]propanediamide

N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N'-[3-(trifluoromethoxy)phenyl]propanediamide (PubChem CID 58968818) has the molecular formula C23H19F3N4O5 and a molecular weight of 488.42 g/mol. Its IUPAC name is N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N'-[3-(trifluoromethoxy)phenyl]propanediamide.

Molecular Properties

Compound NameN-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N'-[3-(trifluoromethoxy)phenyl]propanediamide
PubChem CID58968818
Molecular FormulaC23H19F3N4O5
Molecular Weight488.42 g/mol
Exact Mass488.13
IUPAC NameN-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N'-[3-(trifluoromethoxy)phenyl]propanediamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)CC(=O)Nc3cccc(OC(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C23H19F3N4O5/c1-27-22(33)19-12-17(9-10-28-19)34-16-7-5-14(6-8-16)29-20(31)13-21(32)30-15-3-2-4-18(11-15)35-23(24,25)26/h2-12H,13H2,1H3,(H,27,33)(H,29,31)(H,30,32)
InChIKeyVIVVLBUHIPNJIO-UHFFFAOYSA-N
XLogP4.10
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.42
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N'-[3-(trifluoromethoxy)phenyl]propanediamide?
The IUPAC name of N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N'-[3-(trifluoromethoxy)phenyl]propanediamide (CID 58968818) is N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N'-[3-(trifluoromethoxy)phenyl]propanediamide.
What is the SMILES notation for N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N'-[3-(trifluoromethoxy)phenyl]propanediamide?
The canonical SMILES for N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N'-[3-(trifluoromethoxy)phenyl]propanediamide is CNC(=O)c1cc(Oc2ccc(NC(=O)CC(=O)Nc3cccc(OC(F)(F)F)c3)cc2)ccn1.
What is the InChIKey of N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N'-[3-(trifluoromethoxy)phenyl]propanediamide?
The InChIKey is VIVVLBUHIPNJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O5/c1-27-22(33)19-12-17(9-10-28-19)34-16-7-5-14(6-8-16)29-20(31)13-21(32)30-15-3-2-4-18(11-15)35-23(24,25)26/h2-12H,13H2,1H3,(H,27,33)(H,29,31)(H,30,32).
What are the key properties of N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N'-[3-(trifluoromethoxy)phenyl]propanediamide?
N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N'-[3-(trifluoromethoxy)phenyl]propanediamide has a molecular weight of 488.42 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N'-[3-(trifluoromethoxy)phenyl]propanediamide is sourced from PubChem (CID 58968818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).