4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(4,5,6-trifluoro-1H-benzimidazol-2-yl)-1H-pyridin-2-one

C21H16BrF3N4O2 — CID 135553387

IUPAC4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(4,5,6-trifluoro-1H-benzimidazol-2-yl)-1H-pyridin-2-one
SMILESCc1ccc(C(O)CNc2cc[nH]c(=O)c2-c2nc3c(F)c(F)c(F)cc3[nH]2)cc1Br
InChIInChI=1S/C21H16BrF3N4O2/c1-9-2-3-10(6-11(9)22)15(30)8-27-13-4-5-26-21(31)16(13)20-28-14-7-12(23)17(24)18(25)19(14)29-20/h2-7,15,30H,8H2,1H3,(H,28,29)(H2,26,27,31)
InChIKeyKOFOBAHRTGTSHW-UHFFFAOYSA-N
MW493.28 g/mol
LogP4.55
Rot. Bonds5

About 4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(4,5,6-trifluoro-1H-benzimidazol-2-yl)-1H-pyridin-2-one

4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(4,5,6-trifluoro-1H-benzimidazol-2-yl)-1H-pyridin-2-one (PubChem CID 135553387) has the molecular formula C21H16BrF3N4O2 and a molecular weight of 493.28 g/mol. Its IUPAC name is 4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(4,5,6-trifluoro-1H-benzimidazol-2-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(4,5,6-trifluoro-1H-benzimidazol-2-yl)-1H-pyridin-2-one
PubChem CID135553387
Molecular FormulaC21H16BrF3N4O2
Molecular Weight493.28 g/mol
Exact Mass492.04
IUPAC Name4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(4,5,6-trifluoro-1H-benzimidazol-2-yl)-1H-pyridin-2-one
SMILESCc1ccc(C(O)CNc2cc[nH]c(=O)c2-c2nc3c(F)c(F)c(F)cc3[nH]2)cc1Br
InChIInChI=1S/C21H16BrF3N4O2/c1-9-2-3-10(6-11(9)22)15(30)8-27-13-4-5-26-21(31)16(13)20-28-14-7-12(23)17(24)18(25)19(14)29-20/h2-7,15,30H,8H2,1H3,(H,28,29)(H2,26,27,31)
InChIKeyKOFOBAHRTGTSHW-UHFFFAOYSA-N
XLogP4.55
TPSA93.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.28
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(4,5,6-trifluoro-1H-benzimidazol-2-yl)-1H-pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(4,5,6-trifluoro-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
The IUPAC name of 4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(4,5,6-trifluoro-1H-benzimidazol-2-yl)-1H-pyridin-2-one (CID 135553387) is 4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(4,5,6-trifluoro-1H-benzimidazol-2-yl)-1H-pyridin-2-one.
What is the SMILES notation for 4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(4,5,6-trifluoro-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
The canonical SMILES for 4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(4,5,6-trifluoro-1H-benzimidazol-2-yl)-1H-pyridin-2-one is Cc1ccc(C(O)CNc2cc[nH]c(=O)c2-c2nc3c(F)c(F)c(F)cc3[nH]2)cc1Br.
What is the InChIKey of 4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(4,5,6-trifluoro-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
The InChIKey is KOFOBAHRTGTSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrF3N4O2/c1-9-2-3-10(6-11(9)22)15(30)8-27-13-4-5-26-21(31)16(13)20-28-14-7-12(23)17(24)18(25)19(14)29-20/h2-7,15,30H,8H2,1H3,(H,28,29)(H2,26,27,31).
What are the key properties of 4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(4,5,6-trifluoro-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(4,5,6-trifluoro-1H-benzimidazol-2-yl)-1H-pyridin-2-one has a molecular weight of 493.28 g/mol, XLogP of 4.55, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(4,5,6-trifluoro-1H-benzimidazol-2-yl)-1H-pyridin-2-one is sourced from PubChem (CID 135553387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).