N'-[4-[(2-amino-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-N-(4-fluorophenyl)propanediamide

C21H16F4N4O3 — CID 23153165

IUPACN'-[4-[(2-amino-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-N-(4-fluorophenyl)propanediamide
SMILESNc1cc(Oc2ccc(NC(=O)CC(=O)Nc3ccc(F)cc3)c(C(F)(F)F)c2)ccn1
InChIInChI=1S/C21H16F4N4O3/c22-12-1-3-13(4-2-12)28-19(30)11-20(31)29-17-6-5-14(9-16(17)21(23,24)25)32-15-7-8-27-18(26)10-15/h1-10H,11H2,(H2,26,27)(H,28,30)(H,29,31)
InChIKeyQNNFXPIRNQFJAK-UHFFFAOYSA-N
MW448.38 g/mol
LogP4.58
Rot. Bonds6

About N'-[4-[(2-amino-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-N-(4-fluorophenyl)propanediamide

N'-[4-[(2-amino-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-N-(4-fluorophenyl)propanediamide (PubChem CID 23153165) has the molecular formula C21H16F4N4O3 and a molecular weight of 448.38 g/mol. Its IUPAC name is N'-[4-[(2-amino-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-N-(4-fluorophenyl)propanediamide.

Molecular Properties

Compound NameN'-[4-[(2-amino-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-N-(4-fluorophenyl)propanediamide
PubChem CID23153165
Molecular FormulaC21H16F4N4O3
Molecular Weight448.38 g/mol
Exact Mass448.12
IUPAC NameN'-[4-[(2-amino-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-N-(4-fluorophenyl)propanediamide
SMILESNc1cc(Oc2ccc(NC(=O)CC(=O)Nc3ccc(F)cc3)c(C(F)(F)F)c2)ccn1
InChIInChI=1S/C21H16F4N4O3/c22-12-1-3-13(4-2-12)28-19(30)11-20(31)29-17-6-5-14(9-16(17)21(23,24)25)32-15-7-8-27-18(26)10-15/h1-10H,11H2,(H2,26,27)(H,28,30)(H,29,31)
InChIKeyQNNFXPIRNQFJAK-UHFFFAOYSA-N
XLogP4.58
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.38
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-fluoro-4-[[3-(4-fluoroanilino)-3-oxopropanoyl]amino]phenoxy]-2-pyridinyl]carbamic acid
CID 23153247
N-(4-pyridin-4-yloxyphenyl)-N'-[2-(trifluoromethyl)phenyl]propanediamide
CID 11315983
N-[[4-[(2-amino-4-pyridinyl)oxy]-2-chlorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 25195958
3-[3-[(2-amino-4-pyridinyl)oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
CID 58674525
N-(4-fluorophenyl)-N'-[2-methyl-4-[[2-(pyrrolidine-1-carbonylamino)-4-pyridinyl]oxy]phenyl]propanediamide
CID 23153588
N-[[4-[(2-amino-4-pyridinyl)oxy]-2-methoxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
CID 59011630
1-N'-[3-[(2-amino-4-pyridinyl)oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 68719274
N'-(2,4-difluorophenyl)-N-(4-fluorophenyl)propanediamide
CID 108954847
N'-[4-chloro-2-(trifluoromethyl)phenyl]-N-(3,4-difluorophenyl)propanediamide
CID 108956825
N-(4-ethoxyphenyl)-N'-(4-fluorophenyl)propanediamide
CID 108954809
N-[4-[(2-amino-4-pyridinyl)oxy]-3-fluorophenyl]-2-(4-fluoroanilino)pyridine-4-carboxamide
CID 46851683
N'-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N-[4-(trifluoromethyl)phenyl]propanediamide
CID 58968812

Frequently Asked Questions

What is the IUPAC name of N'-[4-[(2-amino-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-N-(4-fluorophenyl)propanediamide?
The IUPAC name of N'-[4-[(2-amino-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-N-(4-fluorophenyl)propanediamide (CID 23153165) is N'-[4-[(2-amino-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-N-(4-fluorophenyl)propanediamide.
What is the SMILES notation for N'-[4-[(2-amino-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-N-(4-fluorophenyl)propanediamide?
The canonical SMILES for N'-[4-[(2-amino-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-N-(4-fluorophenyl)propanediamide is Nc1cc(Oc2ccc(NC(=O)CC(=O)Nc3ccc(F)cc3)c(C(F)(F)F)c2)ccn1.
What is the InChIKey of N'-[4-[(2-amino-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-N-(4-fluorophenyl)propanediamide?
The InChIKey is QNNFXPIRNQFJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N4O3/c22-12-1-3-13(4-2-12)28-19(30)11-20(31)29-17-6-5-14(9-16(17)21(23,24)25)32-15-7-8-27-18(26)10-15/h1-10H,11H2,(H2,26,27)(H,28,30)(H,29,31).
What are the key properties of N'-[4-[(2-amino-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-N-(4-fluorophenyl)propanediamide?
N'-[4-[(2-amino-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-N-(4-fluorophenyl)propanediamide has a molecular weight of 448.38 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(2-amino-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-N-(4-fluorophenyl)propanediamide is sourced from PubChem (CID 23153165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).