N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide

C20H19ClF3N3O3 — CID 3937542

IUPACN'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
SMILESCC(C)Oc1ccc(Cl)cc1C=NNC(=O)CC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H19ClF3N3O3/c1-12(2)30-17-7-6-15(21)8-13(17)11-25-27-19(29)10-18(28)26-16-5-3-4-14(9-16)20(22,23)24/h3-9,11-12H,10H2,1-2H3,(H,26,28)(H,27,29)
InChIKeySDPNDDBMINFPSK-UHFFFAOYSA-N
MW441.84 g/mol
LogP4.62
Rot. Bonds7

About N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide

N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide (PubChem CID 3937542) has the molecular formula C20H19ClF3N3O3 and a molecular weight of 441.84 g/mol. Its IUPAC name is N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide.

Molecular Properties

Compound NameN'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
PubChem CID3937542
Molecular FormulaC20H19ClF3N3O3
Molecular Weight441.84 g/mol
Exact Mass441.11
IUPAC NameN'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
SMILESCC(C)Oc1ccc(Cl)cc1C=NNC(=O)CC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H19ClF3N3O3/c1-12(2)30-17-7-6-15(21)8-13(17)11-25-27-19(29)10-18(28)26-16-5-3-4-14(9-16)20(22,23)24/h3-9,11-12H,10H2,1-2H3,(H,26,28)(H,27,29)
InChIKeySDPNDDBMINFPSK-UHFFFAOYSA-N
XLogP4.62
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.84
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(2-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3938383
N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 4300034
N-(3-chloro-4-methylphenyl)-N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]propanediamide
CID 4008012
N'-[(Z)-[5-chloro-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide
CID 126179111
N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 3334640
N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 4311932
N'-[(2-ethoxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3910509
N'-[(2-prop-2-ynoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 5206380
N'-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide
CID 4665681
N'-[(4-fluorophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 1101273
N'-[(3-methoxy-4-methylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3886822
N'-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 135765580

Frequently Asked Questions

What is the IUPAC name of N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide?
The IUPAC name of N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide (CID 3937542) is N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide.
What is the SMILES notation for N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide?
The canonical SMILES for N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide is CC(C)Oc1ccc(Cl)cc1C=NNC(=O)CC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide?
The InChIKey is SDPNDDBMINFPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N3O3/c1-12(2)30-17-7-6-15(21)8-13(17)11-25-27-19(29)10-18(28)26-16-5-3-4-14(9-16)20(22,23)24/h3-9,11-12H,10H2,1-2H3,(H,26,28)(H,27,29).
What are the key properties of N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide?
N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide has a molecular weight of 441.84 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide is sourced from PubChem (CID 3937542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).