3,5-dihydroxy-N-[(E)-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methylideneamino]benzamide

C20H16F3N3O3 — CID 169088183

IUPAC3,5-dihydroxy-N-[(E)-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1cccn1Cc1ccc(C(F)(F)F)cc1)c1cc(O)cc(O)c1
InChIInChI=1S/C20H16F3N3O3/c21-20(22,23)15-5-3-13(4-6-15)12-26-7-1-2-16(26)11-24-25-19(29)14-8-17(27)10-18(28)9-14/h1-11,27-28H,12H2,(H,25,29)/b24-11+
InChIKeySOZDWOQTXBSBEV-BHGWPJFGSA-N
MW403.36 g/mol
LogP3.73
Rot. Bonds5

About 3,5-dihydroxy-N-[(E)-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methylideneamino]benzamide

3,5-dihydroxy-N-[(E)-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methylideneamino]benzamide (PubChem CID 169088183) has the molecular formula C20H16F3N3O3 and a molecular weight of 403.36 g/mol. Its IUPAC name is 3,5-dihydroxy-N-[(E)-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name3,5-dihydroxy-N-[(E)-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methylideneamino]benzamide
PubChem CID169088183
Molecular FormulaC20H16F3N3O3
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC Name3,5-dihydroxy-N-[(E)-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1cccn1Cc1ccc(C(F)(F)F)cc1)c1cc(O)cc(O)c1
InChIInChI=1S/C20H16F3N3O3/c21-20(22,23)15-5-3-13(4-6-15)12-26-7-1-2-16(26)11-24-25-19(29)14-8-17(27)10-18(28)9-14/h1-11,27-28H,12H2,(H,25,29)/b24-11+
InChIKeySOZDWOQTXBSBEV-BHGWPJFGSA-N
XLogP3.73
TPSA86.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', '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

3-cyano-4-hydroxy-N-[(E)-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-4-yl]methylideneamino]benzamide
CID 11826682
4-fluoro-N-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]benzamide
CID 126029104
N-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-2,4-dihydroxybenzamide
CID 169088186
N-[(Z)-benzylideneamino]-3,5-dihydroxybenzamide
CID 170181665
4-fluoro-N-[(1-phenylpyrrol-2-yl)methylideneamino]benzamide
CID 3722683
3,5-dihydroxy-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 135708473
1-[(4-tert-butylphenyl)methyl]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-oxopyridine-3-carboxamide
CID 136874589
(E)-(diaminomethylideneamino)-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methylidene]azanium chloride
CID 137246469
N-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 135546449
[[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]methylideneamino]urea
CID 150950229
N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3,5-dihydroxybenzamide
CID 135421615
1-[(4-methylphenyl)methyl]-2-oxo-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 7422772

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-N-[(E)-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methylideneamino]benzamide?
The IUPAC name of 3,5-dihydroxy-N-[(E)-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methylideneamino]benzamide (CID 169088183) is 3,5-dihydroxy-N-[(E)-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methylideneamino]benzamide.
What is the SMILES notation for 3,5-dihydroxy-N-[(E)-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methylideneamino]benzamide?
The canonical SMILES for 3,5-dihydroxy-N-[(E)-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methylideneamino]benzamide is O=C(N/N=C/c1cccn1Cc1ccc(C(F)(F)F)cc1)c1cc(O)cc(O)c1.
What is the InChIKey of 3,5-dihydroxy-N-[(E)-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methylideneamino]benzamide?
The InChIKey is SOZDWOQTXBSBEV-BHGWPJFGSA-N. The full InChI is InChI=1S/C20H16F3N3O3/c21-20(22,23)15-5-3-13(4-6-15)12-26-7-1-2-16(26)11-24-25-19(29)14-8-17(27)10-18(28)9-14/h1-11,27-28H,12H2,(H,25,29)/b24-11+.
What are the key properties of 3,5-dihydroxy-N-[(E)-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methylideneamino]benzamide?
3,5-dihydroxy-N-[(E)-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methylideneamino]benzamide has a molecular weight of 403.36 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-N-[(E)-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methylideneamino]benzamide is sourced from PubChem (CID 169088183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).