2-[4-chloro-3-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]-N-[4-[3-(4-ethynylphenoxy)-2-oxopropyl]cyclohexyl]acetamide

C27H25ClF3N3O4 — CID 157410225

About 2-[4-chloro-3-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]-N-[4-[3-(4-ethynylphenoxy)-2-oxopropyl]cyclohexyl]acetamide

2-[4-chloro-3-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]-N-[4-[3-(4-ethynylphenoxy)-2-oxopropyl]cyclohexyl]acetamide (PubChem CID 157410225) has the molecular formula C27H25ClF3N3O4 and a molecular weight of 547.96 g/mol. Its IUPAC name is 2-[4-chloro-3-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]-N-[4-[3-(4-ethynylphenoxy)-2-oxopropyl]cyclohexyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-3-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]-N-[4-[3-(4-ethynylphenoxy)-2-oxopropyl]cyclohexyl]acetamide
• PubChem CID: 157410225
• Molecular Formula: C27H25ClF3N3O4
• Molecular Weight: 547.96 g/mol
• Exact Mass: 547.15
• IUPAC Name: 2-[4-chloro-3-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]-N-[4-[3-(4-ethynylphenoxy)-2-oxopropyl]cyclohexyl]acetamide
• SMILES: C#Cc1ccc(OCC(=O)CC2CCC(NC(=O)COc3ccc(Cl)c(C4(C(F)(F)F)N=N4)c3)CC2)cc1
• InChI: InChI=1S/C27H25ClF3N3O4/c1-2-17-5-9-21(10-6-17)37-15-20(35)13-18-3-7-19(8-4-18)32-25(36)16-38-22-11-12-24(28)23(14-22)26(33-34-26)27(29,30)31/h1,5-6,9-12,14,18-19H,3-4,7-8,13,15-16H2,(H,32,36)
• InChIKey: BOEQREFFPXNBMC-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.96
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]-N-[4-[3-(4-ethynylphenoxy)-2-oxopropyl]cyclohexyl]acetamide?

The IUPAC name of 2-[4-chloro-3-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]-N-[4-[3-(4-ethynylphenoxy)-2-oxopropyl]cyclohexyl]acetamide (CID 157410225) is 2-[4-chloro-3-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]-N-[4-[3-(4-ethynylphenoxy)-2-oxopropyl]cyclohexyl]acetamide.

What is the SMILES notation for 2-[4-chloro-3-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]-N-[4-[3-(4-ethynylphenoxy)-2-oxopropyl]cyclohexyl]acetamide?

The canonical SMILES for 2-[4-chloro-3-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]-N-[4-[3-(4-ethynylphenoxy)-2-oxopropyl]cyclohexyl]acetamide is C#Cc1ccc(OCC(=O)CC2CCC(NC(=O)COc3ccc(Cl)c(C4(C(F)(F)F)N=N4)c3)CC2)cc1.

What is the InChIKey of 2-[4-chloro-3-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]-N-[4-[3-(4-ethynylphenoxy)-2-oxopropyl]cyclohexyl]acetamide?

The InChIKey is BOEQREFFPXNBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3N3O4/c1-2-17-5-9-21(10-6-17)37-15-20(35)13-18-3-7-19(8-4-18)32-25(36)16-38-22-11-12-24(28)23(14-22)26(33-34-26)27(29,30)31/h1,5-6,9-12,14,18-19H,3-4,7-8,13,15-16H2,(H,32,36).

What are the key properties of 2-[4-chloro-3-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]-N-[4-[3-(4-ethynylphenoxy)-2-oxopropyl]cyclohexyl]acetamide?

2-[4-chloro-3-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]-N-[4-[3-(4-ethynylphenoxy)-2-oxopropyl]cyclohexyl]acetamide has a molecular weight of 547.96 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-3-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]-N-[4-[3-(4-ethynylphenoxy)-2-oxopropyl]cyclohexyl]acetamide is sourced from PubChem (CID 157410225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).