N'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide

C27H23BrClF3N4O5 — CID 126164860

IUPACN'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
SMILESCCCOc1ccc(NC(=O)C(=O)N/N=C\c2cc(Cl)ccc2OCC(=O)Nc2ccc(Br)cc2C(F)(F)F)cc1
InChIInChI=1S/C27H23BrClF3N4O5/c1-2-11-40-20-7-5-19(6-8-20)34-25(38)26(39)36-33-14-16-12-18(29)4-10-23(16)41-15-24(37)35-22-9-3-17(28)13-21(22)27(30,31)32/h3-10,12-14H,2,11,15H2,1H3,(H,34,38)(H,35,37)(H,36,39)/b33-14-
InChIKeyUBPUUQMGBVFTIH-DMWKKASYSA-N
MW655.86 g/mol
LogP6.02
Rot. Bonds10

About N'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide

N'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide (PubChem CID 126164860) has the molecular formula C27H23BrClF3N4O5 and a molecular weight of 655.86 g/mol. Its IUPAC name is N'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
PubChem CID126164860
Molecular FormulaC27H23BrClF3N4O5
Molecular Weight655.86 g/mol
Exact Mass654.05
IUPAC NameN'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
SMILESCCCOc1ccc(NC(=O)C(=O)N/N=C\c2cc(Cl)ccc2OCC(=O)Nc2ccc(Br)cc2C(F)(F)F)cc1
InChIInChI=1S/C27H23BrClF3N4O5/c1-2-11-40-20-7-5-19(6-8-20)34-25(38)26(39)36-33-14-16-12-18(29)4-10-23(16)41-15-24(37)35-22-9-3-17(28)13-21(22)27(30,31)32/h3-10,12-14H,2,11,15H2,1H3,(H,34,38)(H,35,37)(H,36,39)/b33-14-
InChIKeyUBPUUQMGBVFTIH-DMWKKASYSA-N
XLogP6.02
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.86
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide
CID 126181509
N'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
CID 126159863
N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide
CID 126182116
N'-[(Z)-[5-chloro-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 126181289
N'-[(Z)-[5-bromo-2-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide
CID 126169805
N'-[(Z)-(5-chloro-2-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 8988867
N'-[(Z)-[2-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 126266096
N'-[(Z)-[2-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 126175339
N'-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 51061179
N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126177715
N'-[(Z)-[2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 126263932
N'-[(Z)-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide
CID 126173835

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide?
The IUPAC name of N'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide (CID 126164860) is N'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide.
What is the SMILES notation for N'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide?
The canonical SMILES for N'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide is CCCOc1ccc(NC(=O)C(=O)N/N=C\c2cc(Cl)ccc2OCC(=O)Nc2ccc(Br)cc2C(F)(F)F)cc1.
What is the InChIKey of N'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide?
The InChIKey is UBPUUQMGBVFTIH-DMWKKASYSA-N. The full InChI is InChI=1S/C27H23BrClF3N4O5/c1-2-11-40-20-7-5-19(6-8-20)34-25(38)26(39)36-33-14-16-12-18(29)4-10-23(16)41-15-24(37)35-22-9-3-17(28)13-21(22)27(30,31)32/h3-10,12-14H,2,11,15H2,1H3,(H,34,38)(H,35,37)(H,36,39)/b33-14-.
What are the key properties of N'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide?
N'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide has a molecular weight of 655.86 g/mol, XLogP of 6.02, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide is sourced from PubChem (CID 126164860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).