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

C27H25F8N3O3 — CID 86666362

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

2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide (PubChem CID 86666362) has the molecular formula C27H25F8N3O3 and a molecular weight of 591.50 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide
• PubChem CID: 86666362
• Molecular Formula: C27H25F8N3O3
• Molecular Weight: 591.50 g/mol
• Exact Mass: 591.18
• IUPAC Name: 2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide
• SMILES: COCCn1cc(C(=O)N2CCC(c3cc(CNC(=O)C(F)(F)F)ccc3F)CC2)c2c(C(F)(F)F)ccc(F)c21
• InChI: InChI=1S/C27H25F8N3O3/c1-41-11-10-38-14-18(22-19(26(30,31)32)3-5-21(29)23(22)38)24(39)37-8-6-16(7-9-37)17-12-15(2-4-20(17)28)13-36-25(40)27(33,34)35/h2-5,12,14,16H,6-11,13H2,1H3,(H,36,40)
• InChIKey: HBGZCOUWJGUDBV-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.50
LogP ≤ 5	5.78
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-fluoro-1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide?

The IUPAC name of 2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide (CID 86666362) is 2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethyl)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-fluoro-1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide?

The canonical SMILES for 2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide is COCCn1cc(C(=O)N2CCC(c3cc(CNC(=O)C(F)(F)F)ccc3F)CC2)c2c(C(F)(F)F)ccc(F)c21.

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

The InChIKey is HBGZCOUWJGUDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F8N3O3/c1-41-11-10-38-14-18(22-19(26(30,31)32)3-5-21(29)23(22)38)24(39)37-8-6-16(7-9-37)17-12-15(2-4-20(17)28)13-36-25(40)27(33,34)35/h2-5,12,14,16H,6-11,13H2,1H3,(H,36,40).

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

2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide has a molecular weight of 591.50 g/mol, XLogP of 5.78, 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-fluoro-1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 86666362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).