N-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide

C30H27F4N5O2 — CID 166556353

About N-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide

N-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide (PubChem CID 166556353) has the molecular formula C30H27F4N5O2 and a molecular weight of 565.57 g/mol. Its IUPAC name is N-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide
• PubChem CID: 166556353
• Molecular Formula: C30H27F4N5O2
• Molecular Weight: 565.57 g/mol
• Exact Mass: 565.21
• IUPAC Name: N-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide
• SMILES: Cn1cnnc1-c1cc(F)ccc1-c1cccc(C(=O)Nc2cc(CN3CCC4(CC4)C3)cc(C(F)(F)F)c2O)c1
• InChI: InChI=1S/C30H27F4N5O2/c1-38-17-35-37-27(38)23-14-21(31)5-6-22(23)19-3-2-4-20(13-19)28(41)36-25-12-18(11-24(26(25)40)30(32,33)34)15-39-10-9-29(16-39)7-8-29/h2-6,11-14,17,40H,7-10,15-16H2,1H3,(H,36,41)
• InChIKey: PMPRKNCFVRXRHB-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 83.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.57
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide?

The IUPAC name of N-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide (CID 166556353) is N-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide.

What is the SMILES notation for N-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide?

The canonical SMILES for N-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide is Cn1cnnc1-c1cc(F)ccc1-c1cccc(C(=O)Nc2cc(CN3CCC4(CC4)C3)cc(C(F)(F)F)c2O)c1.

What is the InChIKey of N-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide?

The InChIKey is PMPRKNCFVRXRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F4N5O2/c1-38-17-35-37-27(38)23-14-21(31)5-6-22(23)19-3-2-4-20(13-19)28(41)36-25-12-18(11-24(26(25)40)30(32,33)34)15-39-10-9-29(16-39)7-8-29/h2-6,11-14,17,40H,7-10,15-16H2,1H3,(H,36,41).

What are the key properties of N-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide?

N-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide has a molecular weight of 565.57 g/mol, XLogP of 6.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide is sourced from PubChem (CID 166556353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).