N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-methoxy-2-(4-pyrazol-1-ylphenyl)-N-(2,2,2-trifluoroethyl)acetamide

C23H22BrF3N4O4 — CID 71256211

IUPACN-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-methoxy-2-(4-pyrazol-1-ylphenyl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCOc1cc(C=NN(CC(F)(F)F)C(=O)C(OC)c2ccc(-n3cccn3)cc2)cc(OC)c1Br
InChIInChI=1S/C23H22BrF3N4O4/c1-33-18-11-15(12-19(34-2)20(18)24)13-29-31(14-23(25,26)27)22(32)21(35-3)16-5-7-17(8-6-16)30-10-4-9-28-30/h4-13,21H,14H2,1-3H3
InChIKeyTWFZSSQKOXBZON-UHFFFAOYSA-N
MW555.35 g/mol
LogP4.76
Rot. Bonds9

About N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-methoxy-2-(4-pyrazol-1-ylphenyl)-N-(2,2,2-trifluoroethyl)acetamide

N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-methoxy-2-(4-pyrazol-1-ylphenyl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 71256211) has the molecular formula C23H22BrF3N4O4 and a molecular weight of 555.35 g/mol. Its IUPAC name is N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-methoxy-2-(4-pyrazol-1-ylphenyl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound NameN-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-methoxy-2-(4-pyrazol-1-ylphenyl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID71256211
Molecular FormulaC23H22BrF3N4O4
Molecular Weight555.35 g/mol
Exact Mass554.08
IUPAC NameN-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-methoxy-2-(4-pyrazol-1-ylphenyl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCOc1cc(C=NN(CC(F)(F)F)C(=O)C(OC)c2ccc(-n3cccn3)cc2)cc(OC)c1Br
InChIInChI=1S/C23H22BrF3N4O4/c1-33-18-11-15(12-19(34-2)20(18)24)13-29-31(14-23(25,26)27)22(32)21(35-3)16-5-7-17(8-6-16)30-10-4-9-28-30/h4-13,21H,14H2,1-3H3
InChIKeyTWFZSSQKOXBZON-UHFFFAOYSA-N
XLogP4.76
TPSA78.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.35
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-methoxy-2-(4-pyrazol-1-ylphenyl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-methoxy-2-(4-pyrazol-1-ylphenyl)-N-(2,2,2-trifluoroethyl)acetamide (CID 71256211) is N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-methoxy-2-(4-pyrazol-1-ylphenyl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-methoxy-2-(4-pyrazol-1-ylphenyl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-methoxy-2-(4-pyrazol-1-ylphenyl)-N-(2,2,2-trifluoroethyl)acetamide is COc1cc(C=NN(CC(F)(F)F)C(=O)C(OC)c2ccc(-n3cccn3)cc2)cc(OC)c1Br.
What is the InChIKey of N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-methoxy-2-(4-pyrazol-1-ylphenyl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is TWFZSSQKOXBZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrF3N4O4/c1-33-18-11-15(12-19(34-2)20(18)24)13-29-31(14-23(25,26)27)22(32)21(35-3)16-5-7-17(8-6-16)30-10-4-9-28-30/h4-13,21H,14H2,1-3H3.
What are the key properties of N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-methoxy-2-(4-pyrazol-1-ylphenyl)-N-(2,2,2-trifluoroethyl)acetamide?
N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-methoxy-2-(4-pyrazol-1-ylphenyl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 555.35 g/mol, XLogP of 4.76, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-methoxy-2-(4-pyrazol-1-ylphenyl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 71256211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).