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

C22H21BrClF3N4O4 — CID 126159863

IUPACN'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
SMILESCC[C@H](C)NC(=O)C(=O)N/N=C\c1cc(Cl)ccc1OCC(=O)Nc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C22H21BrClF3N4O4/c1-3-12(2)29-20(33)21(34)31-28-10-13-8-15(24)5-7-18(13)35-11-19(32)30-17-6-4-14(23)9-16(17)22(25,26)27/h4-10,12H,3,11H2,1-2H3,(H,29,33)(H,30,32)(H,31,34)/b28-10-/t12-/m0/s1
InChIKeyMCXNJJMZKLSSMV-IGXDZFCGSA-N
MW577.79 g/mol
LogP4.50
Rot. Bonds8

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

N'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide (PubChem CID 126159863) has the molecular formula C22H21BrClF3N4O4 and a molecular weight of 577.79 g/mol. Its IUPAC name is N'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide.

Molecular Properties

Compound NameN'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
PubChem CID126159863
Molecular FormulaC22H21BrClF3N4O4
Molecular Weight577.79 g/mol
Exact Mass576.04
IUPAC NameN'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
SMILESCC[C@H](C)NC(=O)C(=O)N/N=C\c1cc(Cl)ccc1OCC(=O)Nc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C22H21BrClF3N4O4/c1-3-12(2)29-20(33)21(34)31-28-10-13-8-15(24)5-7-18(13)35-11-19(32)30-17-6-4-14(23)9-16(17)22(25,26)27/h4-10,12H,3,11H2,1-2H3,(H,29,33)(H,30,32)(H,31,34)/b28-10-/t12-/m0/s1
InChIKeyMCXNJJMZKLSSMV-IGXDZFCGSA-N
XLogP4.50
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.79
LogP ≤ 54.50
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'}

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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-(4-propoxyphenyl)oxamide
CID 126164860
N'-[(Z)-[5-bromo-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
CID 126180498
N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
CID 126268636
N'-[(Z)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
CID 126274900
N'-[(Z)-[5-bromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
CID 126255066
N'-[(Z)-[5-bromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide
CID 126255065
N'-[(Z)-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide
CID 8990216
N'-[(Z)-[5-chloro-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide
CID 126179111
N'-[(Z)-[2-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-cyclopropyloxamide
CID 126274540
N'-[(Z)-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-ethyloxamide
CID 126170704
N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 126181791

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide?
The IUPAC name of N'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide (CID 126159863) is N'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide.
What is the SMILES notation for N'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide?
The canonical SMILES for N'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide is CC[C@H](C)NC(=O)C(=O)N/N=C\c1cc(Cl)ccc1OCC(=O)Nc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of N'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide?
The InChIKey is MCXNJJMZKLSSMV-IGXDZFCGSA-N. The full InChI is InChI=1S/C22H21BrClF3N4O4/c1-3-12(2)29-20(33)21(34)31-28-10-13-8-15(24)5-7-18(13)35-11-19(32)30-17-6-4-14(23)9-16(17)22(25,26)27/h4-10,12H,3,11H2,1-2H3,(H,29,33)(H,30,32)(H,31,34)/b28-10-/t12-/m0/s1.
What are the key properties of N'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide?
N'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide has a molecular weight of 577.79 g/mol, XLogP of 4.50, 8 rotatable bonds, 3 hydrogen bond donors, and 5 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-[(2S)-butan-2-yl]oxamide is sourced from PubChem (CID 126159863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).