N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]butanediamide

C19H17ClF3N3O4 — CID 135900962

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]butanediamide
SMILESCOc1ccc(O)c(/C=N\NC(=O)CCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1
InChIInChI=1S/C19H17ClF3N3O4/c1-30-13-3-5-16(27)11(8-13)10-24-26-18(29)7-6-17(28)25-15-9-12(19(21,22)23)2-4-14(15)20/h2-5,8-10,27H,6-7H2,1H3,(H,25,28)(H,26,29)/b24-10-
InChIKeyULFAMOMYSMAVMP-VROXFSQNSA-N
MW443.81 g/mol
LogP3.94
Rot. Bonds7

About N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]butanediamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]butanediamide (PubChem CID 135900962) has the molecular formula C19H17ClF3N3O4 and a molecular weight of 443.81 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]butanediamide
PubChem CID135900962
Molecular FormulaC19H17ClF3N3O4
Molecular Weight443.81 g/mol
Exact Mass443.09
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]butanediamide
SMILESCOc1ccc(O)c(/C=N\NC(=O)CCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1
InChIInChI=1S/C19H17ClF3N3O4/c1-30-13-3-5-16(27)11(8-13)10-24-26-18(29)7-6-17(28)25-15-9-12(19(21,22)23)2-4-14(15)20/h2-5,8-10,27H,6-7H2,1H3,(H,25,28)(H,26,29)/b24-10-
InChIKeyULFAMOMYSMAVMP-VROXFSQNSA-N
XLogP3.94
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.81
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

4-[(2E)-2-(2-hydroxy-5-methoxybenzylidene)hydrazino]-N-(3-methylphenyl)-4-oxobutanamide
CID 135403927
4-[(2E)-2-(2-hydroxy-5-methoxybenzylidene)hydrazino]-N-(4-methylphenyl)-4-oxobutanamide
CID 135752415
N-(4-Fluorophenyl)-3-{N'-[(E)-(2-hydroxy-5-methoxyphenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135821508
N-[2-Chloro-5-(trifluoromethyl)phenyl]-4-[(2Z)-2-(2,4-dihydroxybenzylidene)hydrazino]-4-oxobutanamide
CID 135899820
4-[(2E)-2-(2,5-dimethoxybenzylidene)hydrazinyl]-N-(4-fluorophenyl)-4-oxobutanamide
CID 9599562
N-(4-fluorophenyl)-N'-[(2-hydroxy-5-methoxyphenyl)methylideneamino]butanediamide
CID 1673991
N-[(1E)-2-(2,5-dimethoxyphenyl)-1-azavinyl]-N'-[3-(trifluoromethyl)phenyl]etha ne-1,2-diamide
CID 9591813
N-[2-Chloro-5-(trifluoromethyl)phenyl]-3-{N'-[(Z)-(2-hydroxyphenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135899822
N-[2-Chloro-5-(trifluoromethyl)phenyl]-3-{N'-[(Z)-(4-hydroxyphenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135900963
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]butanediamide
CID 1674883
N'-[(2,5-dimethoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
CID 3105084
2-[[[2-Chloro-5-(trifluoromethyl)phenyl]hydrazinylidene]methyl]-4-methoxyphenol
CID 3287632

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]butanediamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]butanediamide (CID 135900962) is N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]butanediamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]butanediamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]butanediamide is COc1ccc(O)c(/C=N\NC(=O)CCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]butanediamide?
The InChIKey is ULFAMOMYSMAVMP-VROXFSQNSA-N. The full InChI is InChI=1S/C19H17ClF3N3O4/c1-30-13-3-5-16(27)11(8-13)10-24-26-18(29)7-6-17(28)25-15-9-12(19(21,22)23)2-4-14(15)20/h2-5,8-10,27H,6-7H2,1H3,(H,25,28)(H,26,29)/b24-10-.
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]butanediamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]butanediamide has a molecular weight of 443.81 g/mol, XLogP of 3.94, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]butanediamide is sourced from PubChem (CID 135900962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).