2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-methyl-1-[2-(trifluoromethoxy)ethyl]indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide

C27H26F7N3O3 — CID 86671639

About 2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-methyl-1-[2-(trifluoromethoxy)ethyl]indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide

2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-methyl-1-[2-(trifluoromethoxy)ethyl]indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide (PubChem CID 86671639) has the molecular formula C27H26F7N3O3 and a molecular weight of 573.51 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-methyl-1-[2-(trifluoromethoxy)ethyl]indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-methyl-1-[2-(trifluoromethoxy)ethyl]indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide
• PubChem CID: 86671639
• Molecular Formula: C27H26F7N3O3
• Molecular Weight: 573.51 g/mol
• Exact Mass: 573.19
• IUPAC Name: 2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-methyl-1-[2-(trifluoromethoxy)ethyl]indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide
• SMILES: Cc1cccc2c(C(=O)N3CCC(c4cc(CNC(=O)C(F)(F)F)ccc4F)CC3)cn(CCOC(F)(F)F)c12
• InChI: InChI=1S/C27H26F7N3O3/c1-16-3-2-4-19-21(15-37(23(16)19)11-12-40-27(32,33)34)24(38)36-9-7-18(8-10-36)20-13-17(5-6-22(20)28)14-35-25(39)26(29,30)31/h2-6,13,15,18H,7-12,14H2,1H3,(H,35,39)
• InChIKey: SINFODYASUOTHI-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.51
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-methyl-1-[2-(trifluoromethoxy)ethyl]indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide (CID 86671639) is 2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-methyl-1-[2-(trifluoromethoxy)ethyl]indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide.

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

The canonical SMILES for 2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-methyl-1-[2-(trifluoromethoxy)ethyl]indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide is Cc1cccc2c(C(=O)N3CCC(c4cc(CNC(=O)C(F)(F)F)ccc4F)CC3)cn(CCOC(F)(F)F)c12.

What is the InChIKey of 2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-methyl-1-[2-(trifluoromethoxy)ethyl]indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide?

The InChIKey is SINFODYASUOTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F7N3O3/c1-16-3-2-4-19-21(15-37(23(16)19)11-12-40-27(32,33)34)24(38)36-9-7-18(8-10-36)20-13-17(5-6-22(20)28)14-35-25(39)26(29,30)31/h2-6,13,15,18H,7-12,14H2,1H3,(H,35,39).

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

2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-methyl-1-[2-(trifluoromethoxy)ethyl]indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide has a molecular weight of 573.51 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-methyl-1-[2-(trifluoromethoxy)ethyl]indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 86671639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).