2,2,2-trifluoro-N-[[4-fluoro-3-[8-[1-(2-methoxyethyl)-7-(trifluoromethoxy)indole-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]phenyl]methyl]acetamide

C29H28F7N3O4 — CID 86671088

About 2,2,2-trifluoro-N-[[4-fluoro-3-[8-[1-(2-methoxyethyl)-7-(trifluoromethoxy)indole-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]phenyl]methyl]acetamide

2,2,2-trifluoro-N-[[4-fluoro-3-[8-[1-(2-methoxyethyl)-7-(trifluoromethoxy)indole-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]phenyl]methyl]acetamide (PubChem CID 86671088) has the molecular formula C29H28F7N3O4 and a molecular weight of 615.55 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[4-fluoro-3-[8-[1-(2-methoxyethyl)-7-(trifluoromethoxy)indole-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[[4-fluoro-3-[8-[1-(2-methoxyethyl)-7-(trifluoromethoxy)indole-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]phenyl]methyl]acetamide
• PubChem CID: 86671088
• Molecular Formula: C29H28F7N3O4
• Molecular Weight: 615.55 g/mol
• Exact Mass: 615.20
• IUPAC Name: 2,2,2-trifluoro-N-[[4-fluoro-3-[8-[1-(2-methoxyethyl)-7-(trifluoromethoxy)indole-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]phenyl]methyl]acetamide
• SMILES: COCCn1cc(C(=O)N2C3CCC2CC(c2cc(CNC(=O)C(F)(F)F)ccc2F)C3)c2cccc(OC(F)(F)F)c21
• InChI: InChI=1S/C29H28F7N3O4/c1-42-10-9-38-15-22(20-3-2-4-24(25(20)38)43-29(34,35)36)26(40)39-18-6-7-19(39)13-17(12-18)21-11-16(5-8-23(21)30)14-37-27(41)28(31,32)33/h2-5,8,11,15,17-19H,6-7,9-10,12-14H2,1H3,(H,37,41)
• InChIKey: WYPFNSOZBFALOT-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.55
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[4-fluoro-3-[8-[1-(2-methoxyethyl)-7-(trifluoromethoxy)indole-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]phenyl]methyl]acetamide?

The IUPAC name of 2,2,2-trifluoro-N-[[4-fluoro-3-[8-[1-(2-methoxyethyl)-7-(trifluoromethoxy)indole-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]phenyl]methyl]acetamide (CID 86671088) is 2,2,2-trifluoro-N-[[4-fluoro-3-[8-[1-(2-methoxyethyl)-7-(trifluoromethoxy)indole-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]phenyl]methyl]acetamide.

What is the SMILES notation for 2,2,2-trifluoro-N-[[4-fluoro-3-[8-[1-(2-methoxyethyl)-7-(trifluoromethoxy)indole-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]phenyl]methyl]acetamide?

The canonical SMILES for 2,2,2-trifluoro-N-[[4-fluoro-3-[8-[1-(2-methoxyethyl)-7-(trifluoromethoxy)indole-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]phenyl]methyl]acetamide is COCCn1cc(C(=O)N2C3CCC2CC(c2cc(CNC(=O)C(F)(F)F)ccc2F)C3)c2cccc(OC(F)(F)F)c21.

What is the InChIKey of 2,2,2-trifluoro-N-[[4-fluoro-3-[8-[1-(2-methoxyethyl)-7-(trifluoromethoxy)indole-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]phenyl]methyl]acetamide?

The InChIKey is WYPFNSOZBFALOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F7N3O4/c1-42-10-9-38-15-22(20-3-2-4-24(25(20)38)43-29(34,35)36)26(40)39-18-6-7-19(39)13-17(12-18)21-11-16(5-8-23(21)30)14-37-27(41)28(31,32)33/h2-5,8,11,15,17-19H,6-7,9-10,12-14H2,1H3,(H,37,41).

What are the key properties of 2,2,2-trifluoro-N-[[4-fluoro-3-[8-[1-(2-methoxyethyl)-7-(trifluoromethoxy)indole-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]phenyl]methyl]acetamide?

2,2,2-trifluoro-N-[[4-fluoro-3-[8-[1-(2-methoxyethyl)-7-(trifluoromethoxy)indole-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]phenyl]methyl]acetamide has a molecular weight of 615.55 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[[4-fluoro-3-[8-[1-(2-methoxyethyl)-7-(trifluoromethoxy)indole-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 86671088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).