4-chloro-N-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-2-pyridinyl]benzamide

C25H18ClF3N4O4 — CID 152593823

About 4-chloro-N-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-2-pyridinyl]benzamide

4-chloro-N-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-2-pyridinyl]benzamide (PubChem CID 152593823) has the molecular formula C25H18ClF3N4O4 and a molecular weight of 530.89 g/mol. Its IUPAC name is 4-chloro-N-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-2-pyridinyl]benzamide
• PubChem CID: 152593823
• Molecular Formula: C25H18ClF3N4O4
• Molecular Weight: 530.89 g/mol
• Exact Mass: 530.10
• IUPAC Name: 4-chloro-N-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-2-pyridinyl]benzamide
• SMILES: CC1CC12C(=O)N(c1ccc(OC(F)(F)F)cc1)C(=O)N2c1ccnc(NC(=O)c2ccc(Cl)cc2)c1
• InChI: InChI=1S/C25H18ClF3N4O4/c1-14-13-24(14)22(35)32(17-6-8-19(9-7-17)37-25(27,28)29)23(36)33(24)18-10-11-30-20(12-18)31-21(34)15-2-4-16(26)5-3-15/h2-12,14H,13H2,1H3,(H,30,31,34)
• InChIKey: YWAMUZCKOULXMK-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.89
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-2-pyridinyl]benzamide?

The IUPAC name of 4-chloro-N-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-2-pyridinyl]benzamide (CID 152593823) is 4-chloro-N-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-2-pyridinyl]benzamide.

What is the SMILES notation for 4-chloro-N-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-2-pyridinyl]benzamide?

The canonical SMILES for 4-chloro-N-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-2-pyridinyl]benzamide is CC1CC12C(=O)N(c1ccc(OC(F)(F)F)cc1)C(=O)N2c1ccnc(NC(=O)c2ccc(Cl)cc2)c1.

What is the InChIKey of 4-chloro-N-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-2-pyridinyl]benzamide?

The InChIKey is YWAMUZCKOULXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N4O4/c1-14-13-24(14)22(35)32(17-6-8-19(9-7-17)37-25(27,28)29)23(36)33(24)18-10-11-30-20(12-18)31-21(34)15-2-4-16(26)5-3-15/h2-12,14H,13H2,1H3,(H,30,31,34).

What are the key properties of 4-chloro-N-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-2-pyridinyl]benzamide?

4-chloro-N-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-2-pyridinyl]benzamide has a molecular weight of 530.89 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-2-pyridinyl]benzamide is sourced from PubChem (CID 152593823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).