N-(4-fluorophenyl)-5-[(1Z)-1-[4-(hydroxymethyl)-1-methyl-5-pyridin-3-ylimidazol-2-yl]buta-1,3-dienyl]-2-(trifluoromethyl)benzamide

C28H22F4N4O2 — CID 146341419

IUPACN-(4-fluorophenyl)-5-[(1Z)-1-[4-(hydroxymethyl)-1-methyl-5-pyridin-3-ylimidazol-2-yl]buta-1,3-dienyl]-2-(trifluoromethyl)benzamide
SMILESC=C/C=C(/c1ccc(C(F)(F)F)c(C(=O)Nc2ccc(F)cc2)c1)c1nc(CO)c(-c2cccnc2)n1C
InChIInChI=1S/C28H22F4N4O2/c1-3-5-21(26-35-24(16-37)25(36(26)2)18-6-4-13-33-15-18)17-7-12-23(28(30,31)32)22(14-17)27(38)34-20-10-8-19(29)9-11-20/h3-15,37H,1,16H2,2H3,(H,34,38)/b21-5-
InChIKeyKEHIDJVRLUXHHE-SQFVCTCFSA-N
MW522.50 g/mol
LogP6.00
Rot. Bonds7

About N-(4-fluorophenyl)-5-[(1Z)-1-[4-(hydroxymethyl)-1-methyl-5-pyridin-3-ylimidazol-2-yl]buta-1,3-dienyl]-2-(trifluoromethyl)benzamide

N-(4-fluorophenyl)-5-[(1Z)-1-[4-(hydroxymethyl)-1-methyl-5-pyridin-3-ylimidazol-2-yl]buta-1,3-dienyl]-2-(trifluoromethyl)benzamide (PubChem CID 146341419) has the molecular formula C28H22F4N4O2 and a molecular weight of 522.50 g/mol. Its IUPAC name is N-(4-fluorophenyl)-5-[(1Z)-1-[4-(hydroxymethyl)-1-methyl-5-pyridin-3-ylimidazol-2-yl]buta-1,3-dienyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-5-[(1Z)-1-[4-(hydroxymethyl)-1-methyl-5-pyridin-3-ylimidazol-2-yl]buta-1,3-dienyl]-2-(trifluoromethyl)benzamide
PubChem CID146341419
Molecular FormulaC28H22F4N4O2
Molecular Weight522.50 g/mol
Exact Mass522.17
IUPAC NameN-(4-fluorophenyl)-5-[(1Z)-1-[4-(hydroxymethyl)-1-methyl-5-pyridin-3-ylimidazol-2-yl]buta-1,3-dienyl]-2-(trifluoromethyl)benzamide
SMILESC=C/C=C(/c1ccc(C(F)(F)F)c(C(=O)Nc2ccc(F)cc2)c1)c1nc(CO)c(-c2cccnc2)n1C
InChIInChI=1S/C28H22F4N4O2/c1-3-5-21(26-35-24(16-37)25(36(26)2)18-6-4-13-33-15-18)17-7-12-23(28(30,31)32)22(14-17)27(38)34-20-10-8-19(29)9-11-20/h3-15,37H,1,16H2,2H3,(H,34,38)/b21-5-
InChIKeyKEHIDJVRLUXHHE-SQFVCTCFSA-N
XLogP6.00
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.50
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(4-fluorophenyl)-5-[(1Z)-1-[4-(hydroxymethyl)-1-methyl-5-pyridin-3-ylimidazol-2-yl]buta-1,3-dienyl]-2-(trifluoromethyl)benzamide 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-(4-fluorophenyl)-5-[(1Z)-1-[4-(hydroxymethyl)-1-methyl-5-pyridin-3-ylimidazol-2-yl]buta-1,3-dienyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-(4-fluorophenyl)-5-[(1Z)-1-[4-(hydroxymethyl)-1-methyl-5-pyridin-3-ylimidazol-2-yl]buta-1,3-dienyl]-2-(trifluoromethyl)benzamide (CID 146341419) is N-(4-fluorophenyl)-5-[(1Z)-1-[4-(hydroxymethyl)-1-methyl-5-pyridin-3-ylimidazol-2-yl]buta-1,3-dienyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(4-fluorophenyl)-5-[(1Z)-1-[4-(hydroxymethyl)-1-methyl-5-pyridin-3-ylimidazol-2-yl]buta-1,3-dienyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-(4-fluorophenyl)-5-[(1Z)-1-[4-(hydroxymethyl)-1-methyl-5-pyridin-3-ylimidazol-2-yl]buta-1,3-dienyl]-2-(trifluoromethyl)benzamide is C=C/C=C(/c1ccc(C(F)(F)F)c(C(=O)Nc2ccc(F)cc2)c1)c1nc(CO)c(-c2cccnc2)n1C.
What is the InChIKey of N-(4-fluorophenyl)-5-[(1Z)-1-[4-(hydroxymethyl)-1-methyl-5-pyridin-3-ylimidazol-2-yl]buta-1,3-dienyl]-2-(trifluoromethyl)benzamide?
The InChIKey is KEHIDJVRLUXHHE-SQFVCTCFSA-N. The full InChI is InChI=1S/C28H22F4N4O2/c1-3-5-21(26-35-24(16-37)25(36(26)2)18-6-4-13-33-15-18)17-7-12-23(28(30,31)32)22(14-17)27(38)34-20-10-8-19(29)9-11-20/h3-15,37H,1,16H2,2H3,(H,34,38)/b21-5-.
What are the key properties of N-(4-fluorophenyl)-5-[(1Z)-1-[4-(hydroxymethyl)-1-methyl-5-pyridin-3-ylimidazol-2-yl]buta-1,3-dienyl]-2-(trifluoromethyl)benzamide?
N-(4-fluorophenyl)-5-[(1Z)-1-[4-(hydroxymethyl)-1-methyl-5-pyridin-3-ylimidazol-2-yl]buta-1,3-dienyl]-2-(trifluoromethyl)benzamide has a molecular weight of 522.50 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-5-[(1Z)-1-[4-(hydroxymethyl)-1-methyl-5-pyridin-3-ylimidazol-2-yl]buta-1,3-dienyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 146341419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).