N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide

C24H18Cl2F3N3O3 — CID 4300034

IUPACN'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
SMILESO=C(CC(=O)Nc1cccc(C(F)(F)F)c1)NN=Cc1cc(Cl)ccc1OCc1cccc(Cl)c1
InChIInChI=1S/C24H18Cl2F3N3O3/c25-18-5-1-3-15(9-18)14-35-21-8-7-19(26)10-16(21)13-30-32-23(34)12-22(33)31-20-6-2-4-17(11-20)24(27,28)29/h1-11,13H,12,14H2,(H,31,33)(H,32,34)
InChIKeyGNNCOKYKCUWOSB-UHFFFAOYSA-N
MW524.33 g/mol
LogP6.07
Rot. Bonds8

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

N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide (PubChem CID 4300034) has the molecular formula C24H18Cl2F3N3O3 and a molecular weight of 524.33 g/mol. Its IUPAC name is N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide.

Molecular Properties

Compound NameN'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
PubChem CID4300034
Molecular FormulaC24H18Cl2F3N3O3
Molecular Weight524.33 g/mol
Exact Mass523.07
IUPAC NameN'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
SMILESO=C(CC(=O)Nc1cccc(C(F)(F)F)c1)NN=Cc1cc(Cl)ccc1OCc1cccc(Cl)c1
InChIInChI=1S/C24H18Cl2F3N3O3/c25-18-5-1-3-15(9-18)14-35-21-8-7-19(26)10-16(21)13-30-32-23(34)12-22(33)31-20-6-2-4-17(11-20)24(27,28)29/h1-11,13H,12,14H2,(H,31,33)(H,32,34)
InChIKeyGNNCOKYKCUWOSB-UHFFFAOYSA-N
XLogP6.07
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.33
LogP ≤ 56.07
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'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylpropanediamide
CID 3274983
N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 4311932
N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3937542
N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3656998
N-(2-bromophenyl)-N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 3294440
N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methylphenyl)propanediamide
CID 3323945
N'-[(Z)-[5-chloro-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide
CID 126179111
N'-[(2-prop-2-ynoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 5206380
N'-[(2-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3938383
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[5-chloro-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide
CID 126162514
N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 3589426
N'-[(2-ethoxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3910509

Frequently Asked Questions

What is the IUPAC name of N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide?
The IUPAC name of N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide (CID 4300034) is N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide.
What is the SMILES notation for N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide?
The canonical SMILES for N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide is O=C(CC(=O)Nc1cccc(C(F)(F)F)c1)NN=Cc1cc(Cl)ccc1OCc1cccc(Cl)c1.
What is the InChIKey of N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide?
The InChIKey is GNNCOKYKCUWOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2F3N3O3/c25-18-5-1-3-15(9-18)14-35-21-8-7-19(26)10-16(21)13-30-32-23(34)12-22(33)31-20-6-2-4-17(11-20)24(27,28)29/h1-11,13H,12,14H2,(H,31,33)(H,32,34).
What are the key properties of N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide?
N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide has a molecular weight of 524.33 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide is sourced from PubChem (CID 4300034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).