N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide

C24H19ClF3N3O3 — CID 4311932

IUPACN'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
SMILESO=C(CC(=O)Nc1cccc(C(F)(F)F)c1)NN=Cc1ccccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C24H19ClF3N3O3/c25-19-10-8-16(9-11-19)15-34-21-7-2-1-4-17(21)14-29-31-23(33)13-22(32)30-20-6-3-5-18(12-20)24(26,27)28/h1-12,14H,13,15H2,(H,30,32)(H,31,33)
InChIKeyKVPXJDIXJQFQKE-UHFFFAOYSA-N
MW489.88 g/mol
LogP5.42
Rot. Bonds8

About N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide

N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide (PubChem CID 4311932) has the molecular formula C24H19ClF3N3O3 and a molecular weight of 489.88 g/mol. Its IUPAC name is N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide.

Molecular Properties

Compound NameN'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
PubChem CID4311932
Molecular FormulaC24H19ClF3N3O3
Molecular Weight489.88 g/mol
Exact Mass489.11
IUPAC NameN'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
SMILESO=C(CC(=O)Nc1cccc(C(F)(F)F)c1)NN=Cc1ccccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C24H19ClF3N3O3/c25-19-10-8-16(9-11-19)15-34-21-7-2-1-4-17(21)14-29-31-23(33)13-22(32)30-20-6-3-5-18(12-20)24(26,27)28/h1-12,14H,13,15H2,(H,30,32)(H,31,33)
InChIKeyKVPXJDIXJQFQKE-UHFFFAOYSA-N
XLogP5.42
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.88
LogP ≤ 55.42
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-[3-(trifluoromethyl)phenyl]propanediamide
CID 4300034
N-(3-chloro-4-methylphenyl)-N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 4663988
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'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3903944
N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide
CID 4009755
N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide
CID 5029498
2-(4-chlorophenyl)-N-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 21379839
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-phenylpropanediamide
CID 3274983
N'-[(2-ethoxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3910509
N'-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(3-methoxyphenyl)oxamide
CID 51061218

Frequently Asked Questions

What is the IUPAC name of N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide?
The IUPAC name of N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide (CID 4311932) is N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide.
What is the SMILES notation for N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide?
The canonical SMILES for N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide is O=C(CC(=O)Nc1cccc(C(F)(F)F)c1)NN=Cc1ccccc1OCc1ccc(Cl)cc1.
What is the InChIKey of N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide?
The InChIKey is KVPXJDIXJQFQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N3O3/c25-19-10-8-16(9-11-19)15-34-21-7-2-1-4-17(21)14-29-31-23(33)13-22(32)30-20-6-3-5-18(12-20)24(26,27)28/h1-12,14H,13,15H2,(H,30,32)(H,31,33).
What are the key properties of N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide?
N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide has a molecular weight of 489.88 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide is sourced from PubChem (CID 4311932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).