5-bromo-N-[(Z)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-2-hydroxybenzamide

C21H17BrF3N3O2 — CID 126069446

IUPAC5-bromo-N-[(Z)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-2-hydroxybenzamide
SMILESCc1cc(/C=N\NC(=O)c2cc(Br)ccc2O)c(C)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H17BrF3N3O2/c1-12-8-14(11-26-27-20(30)18-10-16(22)6-7-19(18)29)13(2)28(12)17-5-3-4-15(9-17)21(23,24)25/h3-11,29H,1-2H3,(H,27,30)/b26-11-
InChIKeyGHWAJYVPGDWRBA-RAWMCFOBSA-N
MW480.28 g/mol
LogP5.34
Rot. Bonds4

About 5-bromo-N-[(Z)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-2-hydroxybenzamide

5-bromo-N-[(Z)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-2-hydroxybenzamide (PubChem CID 126069446) has the molecular formula C21H17BrF3N3O2 and a molecular weight of 480.28 g/mol. Its IUPAC name is 5-bromo-N-[(Z)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[(Z)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-2-hydroxybenzamide
PubChem CID126069446
Molecular FormulaC21H17BrF3N3O2
Molecular Weight480.28 g/mol
Exact Mass479.05
IUPAC Name5-bromo-N-[(Z)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-2-hydroxybenzamide
SMILESCc1cc(/C=N\NC(=O)c2cc(Br)ccc2O)c(C)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H17BrF3N3O2/c1-12-8-14(11-26-27-20(30)18-10-16(22)6-7-19(18)29)13(2)28(12)17-5-3-4-15(9-17)21(23,24)25/h3-11,29H,1-2H3,(H,27,30)/b26-11-
InChIKeyGHWAJYVPGDWRBA-RAWMCFOBSA-N
XLogP5.34
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.28
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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

5-bromo-2-hydroxy-N-[1-(2-pyridinyl)ethylideneamino]benzamide
CID 9566836
5-bromo-2-hydroxy-N'-[(1E)-pyridin-3-ylmethylene]benzohydrazide
CID 5331626
5-Bromo-2-hydroxy-N'-[(E)-(6-methylpyridin-2-YL)methylidene]benzohydrazide
CID 9611081
5-bromo-N-[1-(5-bromo-1-methylindol-2-yl)propylideneamino]-2-hydroxybenzamide
CID 73345229
5-bromo-N-[1-(5,6-difluoro-1-methylindol-2-yl)ethylideneamino]-2-hydroxybenzamide
CID 73345233
5-bromo-2-hydroxy-N-[1-(4,5,6-trifluoro-1-methylindol-2-yl)ethylideneamino]benzamide
CID 73346761
5-bromo-N-[1-(5-fluoro-1-methylindol-2-yl)ethylideneamino]-2-hydroxybenzamide
CID 73348269
5-bromo-2-hydroxy-N-[1-(1-methylindol-2-yl)propylideneamino]benzamide
CID 73352812
5-bromo-2-hydroxy-N-[1-(1-methylindol-2-yl)ethylideneamino]benzamide
CID 73352814
5-bromo-N-[1-(5-bromo-1-methylindol-2-yl)ethylideneamino]-2-hydroxybenzamide
CID 73354320
5-bromo-N-[1-(6-bromo-1-methylindol-2-yl)ethylideneamino]-2-hydroxybenzamide
CID 73354321
5-bromo-N-[1-(4,5-difluoro-1-methylindol-2-yl)ethylideneamino]-2-hydroxybenzamide
CID 73354322

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(Z)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-2-hydroxybenzamide?
The IUPAC name of 5-bromo-N-[(Z)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-2-hydroxybenzamide (CID 126069446) is 5-bromo-N-[(Z)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-2-hydroxybenzamide.
What is the SMILES notation for 5-bromo-N-[(Z)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-2-hydroxybenzamide?
The canonical SMILES for 5-bromo-N-[(Z)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-2-hydroxybenzamide is Cc1cc(/C=N\NC(=O)c2cc(Br)ccc2O)c(C)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-bromo-N-[(Z)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-2-hydroxybenzamide?
The InChIKey is GHWAJYVPGDWRBA-RAWMCFOBSA-N. The full InChI is InChI=1S/C21H17BrF3N3O2/c1-12-8-14(11-26-27-20(30)18-10-16(22)6-7-19(18)29)13(2)28(12)17-5-3-4-15(9-17)21(23,24)25/h3-11,29H,1-2H3,(H,27,30)/b26-11-.
What are the key properties of 5-bromo-N-[(Z)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-2-hydroxybenzamide?
5-bromo-N-[(Z)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-2-hydroxybenzamide has a molecular weight of 480.28 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(Z)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-2-hydroxybenzamide is sourced from PubChem (CID 126069446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).