N-(2-acetamidoethyl)-4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide

C25H23F3N6O3 — CID 21037321

IUPACN-(2-acetamidoethyl)-4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
SMILESCC(=O)NCCNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2cccc(C(F)(F)F)c2)n3C)ccn1
InChIInChI=1S/C25H23F3N6O3/c1-15(35)29-10-11-31-23(36)21-14-19(8-9-30-21)37-18-6-7-22-20(13-18)33-24(34(22)2)32-17-5-3-4-16(12-17)25(26,27)28/h3-9,12-14H,10-11H2,1-2H3,(H,29,35)(H,31,36)(H,32,33)
InChIKeyHDLMFEYTOJAHBR-UHFFFAOYSA-N
MW512.49 g/mol
LogP4.39
Rot. Bonds8

About N-(2-acetamidoethyl)-4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide

N-(2-acetamidoethyl)-4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide (PubChem CID 21037321) has the molecular formula C25H23F3N6O3 and a molecular weight of 512.49 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
PubChem CID21037321
Molecular FormulaC25H23F3N6O3
Molecular Weight512.49 g/mol
Exact Mass512.18
IUPAC NameN-(2-acetamidoethyl)-4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
SMILESCC(=O)NCCNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2cccc(C(F)(F)F)c2)n3C)ccn1
InChIInChI=1S/C25H23F3N6O3/c1-15(35)29-10-11-31-23(36)21-14-19(8-9-30-21)37-18-6-7-22-20(13-18)33-24(34(22)2)32-17-5-3-4-16(12-17)25(26,27)28/h3-9,12-14H,10-11H2,1-2H3,(H,29,35)(H,31,36)(H,32,33)
InChIKeyHDLMFEYTOJAHBR-UHFFFAOYSA-N
XLogP4.39
TPSA110.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.49
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(2-acetamidoethyl)-4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide 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 N-(2-acetamidoethyl)-4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide (CID 21037321) is N-(2-acetamidoethyl)-4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide is CC(=O)NCCNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2cccc(C(F)(F)F)c2)n3C)ccn1.
What is the InChIKey of N-(2-acetamidoethyl)-4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide?
The InChIKey is HDLMFEYTOJAHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O3/c1-15(35)29-10-11-31-23(36)21-14-19(8-9-30-21)37-18-6-7-22-20(13-18)33-24(34(22)2)32-17-5-3-4-16(12-17)25(26,27)28/h3-9,12-14H,10-11H2,1-2H3,(H,29,35)(H,31,36)(H,32,33).
What are the key properties of N-(2-acetamidoethyl)-4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide?
N-(2-acetamidoethyl)-4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide has a molecular weight of 512.49 g/mol, XLogP of 4.39, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide is sourced from PubChem (CID 21037321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).