N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[[4-(dimethylamino)phenyl]methylideneamino]oxamide

C18H16ClF3N4O2 — CID 3117787

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[[4-(dimethylamino)phenyl]methylideneamino]oxamide
SMILESCN(C)c1ccc(C=NNC(=O)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H16ClF3N4O2/c1-26(2)13-6-3-11(4-7-13)10-23-25-17(28)16(27)24-12-5-8-15(19)14(9-12)18(20,21)22/h3-10H,1-2H3,(H,24,27)(H,25,28)
InChIKeyDYMJIRFATARBNL-UHFFFAOYSA-N
MW412.80 g/mol
LogP3.51
Rot. Bonds4

About N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[[4-(dimethylamino)phenyl]methylideneamino]oxamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[[4-(dimethylamino)phenyl]methylideneamino]oxamide (PubChem CID 3117787) has the molecular formula C18H16ClF3N4O2 and a molecular weight of 412.80 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[[4-(dimethylamino)phenyl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[[4-(dimethylamino)phenyl]methylideneamino]oxamide
PubChem CID3117787
Molecular FormulaC18H16ClF3N4O2
Molecular Weight412.80 g/mol
Exact Mass412.09
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[[4-(dimethylamino)phenyl]methylideneamino]oxamide
SMILESCN(C)c1ccc(C=NNC(=O)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H16ClF3N4O2/c1-26(2)13-6-3-11(4-7-13)10-23-25-17(28)16(27)24-12-5-8-15(19)14(9-12)18(20,21)22/h3-10H,1-2H3,(H,24,27)(H,25,28)
InChIKeyDYMJIRFATARBNL-UHFFFAOYSA-N
XLogP3.51
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.80
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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'-[(E)-(4-acetamidophenyl)methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide
CID 25251109
N-(3,4-dichlorophenyl)-N'-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]oxamide
CID 6247065
N-(3-chloro-4-fluorophenyl)-N'-[(E)-[4-(dimethylamino)phenyl]methylideneamino]oxamide
CID 19660151
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(E)-(3,4-dihydroxyphenyl)methylideneamino]oxamide
CID 135647190
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[[2-(trifluoromethyl)phenyl]methylideneamino]oxamide
CID 3470850
N'-[[4-(dimethylamino)phenyl]methylideneamino]-N-(3-fluorophenyl)oxamide
CID 4218592
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(Z)-(2-fluorophenyl)methylideneamino]oxamide
CID 94846404
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126008645
N'-[[4-(dimethylamino)phenyl]methylideneamino]-N-methyloxamide
CID 4106726
N-(3,4-dichlorophenyl)-N'-[(E)-[4-(diethylamino)phenyl]methylideneamino]oxamide
CID 19658700
N-(3,4-dichlorophenyl)-N'-[(4-fluorophenyl)methylideneamino]oxamide
CID 2063705
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(Z)-(2-nitrophenyl)methylideneamino]oxamide
CID 6249380

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[[4-(dimethylamino)phenyl]methylideneamino]oxamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[[4-(dimethylamino)phenyl]methylideneamino]oxamide (CID 3117787) is N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[[4-(dimethylamino)phenyl]methylideneamino]oxamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[[4-(dimethylamino)phenyl]methylideneamino]oxamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[[4-(dimethylamino)phenyl]methylideneamino]oxamide is CN(C)c1ccc(C=NNC(=O)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[[4-(dimethylamino)phenyl]methylideneamino]oxamide?
The InChIKey is DYMJIRFATARBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N4O2/c1-26(2)13-6-3-11(4-7-13)10-23-25-17(28)16(27)24-12-5-8-15(19)14(9-12)18(20,21)22/h3-10H,1-2H3,(H,24,27)(H,25,28).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[[4-(dimethylamino)phenyl]methylideneamino]oxamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[[4-(dimethylamino)phenyl]methylideneamino]oxamide has a molecular weight of 412.80 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[[4-(dimethylamino)phenyl]methylideneamino]oxamide is sourced from PubChem (CID 3117787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).