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

C30H32F4N6O5S — CID 86671655

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

2,2,2-trifluoro-N-[[4-fluoro-3-[1-[1-(2-methoxyethyl)-4-[(1-methylimidazol-4-yl)sulfonylamino]indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide (PubChem CID 86671655) has the molecular formula C30H32F4N6O5S and a molecular weight of 664.68 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[4-fluoro-3-[1-[1-(2-methoxyethyl)-4-[(1-methylimidazol-4-yl)sulfonylamino]indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[[4-fluoro-3-[1-[1-(2-methoxyethyl)-4-[(1-methylimidazol-4-yl)sulfonylamino]indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide
• PubChem CID: 86671655
• Molecular Formula: C30H32F4N6O5S
• Molecular Weight: 664.68 g/mol
• Exact Mass: 664.21
• IUPAC Name: 2,2,2-trifluoro-N-[[4-fluoro-3-[1-[1-(2-methoxyethyl)-4-[(1-methylimidazol-4-yl)sulfonylamino]indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide
• SMILES: COCCn1cc(C(=O)N2CCC(c3cc(CNC(=O)C(F)(F)F)ccc3F)CC2)c2c(NS(=O)(=O)c3cn(C)cn3)cccc21
• InChI: InChI=1S/C30H32F4N6O5S/c1-38-17-26(36-18-38)46(43,44)37-24-4-3-5-25-27(24)22(16-40(25)12-13-45-2)28(41)39-10-8-20(9-11-39)21-14-19(6-7-23(21)31)15-35-29(42)30(32,33)34/h3-7,14,16-18,20,37H,8-13,15H2,1-2H3,(H,35,42)
• InChIKey: WEOXXAUBMCDKDY-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 127.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.68
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2,2,2-trifluoro-N-[[4-fluoro-3-[1-[1-(2-methoxyethyl)-4-[(1-methylimidazol-4-yl)sulfonylamino]indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide (CID 86671655) is 2,2,2-trifluoro-N-[[4-fluoro-3-[1-[1-(2-methoxyethyl)-4-[(1-methylimidazol-4-yl)sulfonylamino]indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide.

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

The canonical SMILES for 2,2,2-trifluoro-N-[[4-fluoro-3-[1-[1-(2-methoxyethyl)-4-[(1-methylimidazol-4-yl)sulfonylamino]indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide is COCCn1cc(C(=O)N2CCC(c3cc(CNC(=O)C(F)(F)F)ccc3F)CC2)c2c(NS(=O)(=O)c3cn(C)cn3)cccc21.

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

The InChIKey is WEOXXAUBMCDKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F4N6O5S/c1-38-17-26(36-18-38)46(43,44)37-24-4-3-5-25-27(24)22(16-40(25)12-13-45-2)28(41)39-10-8-20(9-11-39)21-14-19(6-7-23(21)31)15-35-29(42)30(32,33)34/h3-7,14,16-18,20,37H,8-13,15H2,1-2H3,(H,35,42).

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

2,2,2-trifluoro-N-[[4-fluoro-3-[1-[1-(2-methoxyethyl)-4-[(1-methylimidazol-4-yl)sulfonylamino]indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide has a molecular weight of 664.68 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[[4-fluoro-3-[1-[1-(2-methoxyethyl)-4-[(1-methylimidazol-4-yl)sulfonylamino]indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 86671655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).