N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide

C17H14ClF3N4O2 — CID 35796779

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide
SMILESO=C(CCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)N/N=C/c1cccnc1
InChIInChI=1S/C17H14ClF3N4O2/c18-13-4-3-12(17(19,20)21)8-14(13)24-15(26)5-6-16(27)25-23-10-11-2-1-7-22-9-11/h1-4,7-10H,5-6H2,(H,24,26)(H,25,27)/b23-10+
InChIKeyRYBYYHNHOJQSBH-AUEPDCJTSA-N
MW398.77 g/mol
LogP3.62
Rot. Bonds6

About N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide (PubChem CID 35796779) has the molecular formula C17H14ClF3N4O2 and a molecular weight of 398.77 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide
PubChem CID35796779
Molecular FormulaC17H14ClF3N4O2
Molecular Weight398.77 g/mol
Exact Mass398.08
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide
SMILESO=C(CCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)N/N=C/c1cccnc1
InChIInChI=1S/C17H14ClF3N4O2/c18-13-4-3-12(17(19,20)21)8-14(13)24-15(26)5-6-16(27)25-23-10-11-2-1-7-22-9-11/h1-4,7-10H,5-6H2,(H,24,26)(H,25,27)/b23-10+
InChIKeyRYBYYHNHOJQSBH-AUEPDCJTSA-N
XLogP3.62
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.77
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chlorophenyl)-N'-(pyridin-3-ylmethylideneamino)butanediamide
CID 4633351
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2,4-dichlorophenyl)methylideneamino]butanediamide
CID 6277415
N,N'-bis(pyridin-3-ylmethylideneamino)pentanediamide
CID 4208581
N,N'-bis[2-chloro-5-(trifluoromethyl)phenyl]nonanediamide
CID 54787319
[4-[[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]phenyl] pyridine-3-carboxylate
CID 2424515
N-(4-bromophenyl)-N'-(pyridin-3-ylmethylideneamino)butanediamide
CID 3988560
N-[[4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutan-2-ylidene]amino]pyridine-3-carboxamide
CID 5160563
N-(3,4-dimethylphenyl)-N'-(pyridin-3-ylmethylideneamino)butanediamide
CID 4039695
2-(2-chlorophenyl)-N-[(E)-pyridin-3-ylmethylideneamino]acetamide
CID 25237213
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(3-methoxyphenyl)methylideneamino]oxamide
CID 4166909
2-(benzylideneamino)oxy-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 2336634
N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)oxamide
CID 86919834

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide (CID 35796779) is N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide is O=C(CCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)N/N=C/c1cccnc1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide?
The InChIKey is RYBYYHNHOJQSBH-AUEPDCJTSA-N. The full InChI is InChI=1S/C17H14ClF3N4O2/c18-13-4-3-12(17(19,20)21)8-14(13)24-15(26)5-6-16(27)25-23-10-11-2-1-7-22-9-11/h1-4,7-10H,5-6H2,(H,24,26)(H,25,27)/b23-10+.
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide has a molecular weight of 398.77 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide is sourced from PubChem (CID 35796779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).