N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-N'-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxamide

C25H17ClF3N5O2 — CID 86578782

IUPACN-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-N'-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxamide
SMILESO=C(N/N=C/c1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1
InChIInChI=1S/C25H17ClF3N5O2/c26-17-5-10-20-21(11-12-30-22(20)13-17)32-18-6-8-19(9-7-18)33-23(35)24(36)34-31-14-15-1-3-16(4-2-15)25(27,28)29/h1-14H,(H,30,32)(H,33,35)(H,34,36)/b31-14+
InChIKeyJVMPCMIZEDAOMA-XAZZYMPDSA-N
MW511.89 g/mol
LogP5.74
Rot. Bonds5

About N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-N'-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxamide

N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-N'-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxamide (PubChem CID 86578782) has the molecular formula C25H17ClF3N5O2 and a molecular weight of 511.89 g/mol. Its IUPAC name is N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-N'-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-N'-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxamide
PubChem CID86578782
Molecular FormulaC25H17ClF3N5O2
Molecular Weight511.89 g/mol
Exact Mass511.10
IUPAC NameN-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-N'-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxamide
SMILESO=C(N/N=C/c1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1
InChIInChI=1S/C25H17ClF3N5O2/c26-17-5-10-20-21(11-12-30-22(20)13-17)32-18-6-8-19(9-7-18)33-23(35)24(36)34-31-14-15-1-3-16(4-2-15)25(27,28)29/h1-14H,(H,30,32)(H,33,35)(H,34,36)/b31-14+
InChIKeyJVMPCMIZEDAOMA-XAZZYMPDSA-N
XLogP5.74
TPSA95.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.89
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-N'-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxamide with MolForge

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Related Compounds

7-chloro-N-[4-(trifluoromethyl)phenyl]quinolin-4-amine;hydrochloride
CID 171931176
7-chloro-N-[[4-(trifluoromethyl)phenyl]methylideneamino]quinolin-4-amine
CID 3976117
N-[(4-tert-butylphenyl)methylideneamino]-7-chloroquinolin-4-amine
CID 4172043
4-[4-[(7-chloroquinolin-4-yl)amino]phenyl]benzoic acid
CID 24757093
acetyl fluoride;7-chloro-N-(4-fluorophenyl)quinolin-4-amine
CID 144507995
methyl 2-[2-[(7-chloroquinolin-4-yl)amino]-4-(trifluoromethyl)phenyl]acetate
CID 157172040
3-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one
CID 69174723
N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-[4-(trifluoromethyl)phenyl]oxamide
CID 3523972
N-methyl-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzamide;hydrochloride
CID 21433856
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(2,4-dichlorophenyl)methylideneamino]oxamide
CID 5086061
N-(4-bromophenyl)-N'-[(Z)-(4-chlorophenyl)methylideneamino]oxamide
CID 6146387
[3-[(E)-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 19658254

Frequently Asked Questions

What is the IUPAC name of N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-N'-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxamide?
The IUPAC name of N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-N'-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxamide (CID 86578782) is N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-N'-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxamide.
What is the SMILES notation for N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-N'-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxamide?
The canonical SMILES for N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-N'-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxamide is O=C(N/N=C/c1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1.
What is the InChIKey of N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-N'-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxamide?
The InChIKey is JVMPCMIZEDAOMA-XAZZYMPDSA-N. The full InChI is InChI=1S/C25H17ClF3N5O2/c26-17-5-10-20-21(11-12-30-22(20)13-17)32-18-6-8-19(9-7-18)33-23(35)24(36)34-31-14-15-1-3-16(4-2-15)25(27,28)29/h1-14H,(H,30,32)(H,33,35)(H,34,36)/b31-14+.
What are the key properties of N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-N'-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxamide?
N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-N'-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxamide has a molecular weight of 511.89 g/mol, XLogP of 5.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-N'-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxamide is sourced from PubChem (CID 86578782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).