N-(2-chloro-4-methyl-3-pyridinyl)-5-fluoro-4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzamide

C23H23ClF4N4O3 — CID 170430097

About N-(2-chloro-4-methyl-3-pyridinyl)-5-fluoro-4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzamide

N-(2-chloro-4-methyl-3-pyridinyl)-5-fluoro-4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzamide (PubChem CID 170430097) has the molecular formula C23H23ClF4N4O3 and a molecular weight of 514.91 g/mol. Its IUPAC name is N-(2-chloro-4-methyl-3-pyridinyl)-5-fluoro-4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzamide.

Molecular Properties

• Compound Name: N-(2-chloro-4-methyl-3-pyridinyl)-5-fluoro-4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzamide
• PubChem CID: 170430097
• Molecular Formula: C23H23ClF4N4O3
• Molecular Weight: 514.91 g/mol
• Exact Mass: 514.14
• IUPAC Name: N-(2-chloro-4-methyl-3-pyridinyl)-5-fluoro-4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzamide
• SMILES: Cc1ccnc(Cl)c1NC(=O)c1cc(F)c(-c2cn(C)c(C(C)(C)O)n2)cc1OC(C)C(F)(F)F
• InChI: InChI=1S/C23H23ClF4N4O3/c1-11-6-7-29-19(24)18(11)31-20(33)14-8-15(25)13(9-17(14)35-12(2)23(26,27)28)16-10-32(5)21(30-16)22(3,4)34/h6-10,12,34H,1-5H3,(H,31,33)
• InChIKey: ILZCNLSFAHSIGP-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 89.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.91
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methyl-3-pyridinyl)-5-fluoro-4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzamide?

The IUPAC name of N-(2-chloro-4-methyl-3-pyridinyl)-5-fluoro-4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzamide (CID 170430097) is N-(2-chloro-4-methyl-3-pyridinyl)-5-fluoro-4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzamide.

What is the SMILES notation for N-(2-chloro-4-methyl-3-pyridinyl)-5-fluoro-4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzamide?

The canonical SMILES for N-(2-chloro-4-methyl-3-pyridinyl)-5-fluoro-4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzamide is Cc1ccnc(Cl)c1NC(=O)c1cc(F)c(-c2cn(C)c(C(C)(C)O)n2)cc1OC(C)C(F)(F)F.

What is the InChIKey of N-(2-chloro-4-methyl-3-pyridinyl)-5-fluoro-4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzamide?

The InChIKey is ILZCNLSFAHSIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF4N4O3/c1-11-6-7-29-19(24)18(11)31-20(33)14-8-15(25)13(9-17(14)35-12(2)23(26,27)28)16-10-32(5)21(30-16)22(3,4)34/h6-10,12,34H,1-5H3,(H,31,33).

What are the key properties of N-(2-chloro-4-methyl-3-pyridinyl)-5-fluoro-4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzamide?

N-(2-chloro-4-methyl-3-pyridinyl)-5-fluoro-4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzamide has a molecular weight of 514.91 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-4-methyl-3-pyridinyl)-5-fluoro-4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzamide is sourced from PubChem (CID 170430097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).