N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2,2,2-trifluoro-N-[4-methyl-3-[[2-(piperazin-1-ylmethyl)-4-pyridinyl]oxy]phenyl]acetamide

C31H38F3N5O5S — CID 87420721

About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2,2,2-trifluoro-N-[4-methyl-3-[[2-(piperazin-1-ylmethyl)-4-pyridinyl]oxy]phenyl]acetamide

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2,2,2-trifluoro-N-[4-methyl-3-[[2-(piperazin-1-ylmethyl)-4-pyridinyl]oxy]phenyl]acetamide (PubChem CID 87420721) has the molecular formula C31H38F3N5O5S and a molecular weight of 649.74 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2,2,2-trifluoro-N-[4-methyl-3-[[2-(piperazin-1-ylmethyl)-4-pyridinyl]oxy]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2,2,2-trifluoro-N-[4-methyl-3-[[2-(piperazin-1-ylmethyl)-4-pyridinyl]oxy]phenyl]acetamide
• PubChem CID: 87420721
• Molecular Formula: C31H38F3N5O5S
• Molecular Weight: 649.74 g/mol
• Exact Mass: 649.25
• IUPAC Name: N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2,2,2-trifluoro-N-[4-methyl-3-[[2-(piperazin-1-ylmethyl)-4-pyridinyl]oxy]phenyl]acetamide
• SMILES: COc1c(NS(C)(=O)=O)cc(C(C)(C)C)cc1N(C(=O)C(F)(F)F)c1ccc(C)c(Oc2ccnc(CN3CCNCC3)c2)c1
• InChI: InChI=1S/C31H38F3N5O5S/c1-20-7-8-23(18-27(20)44-24-9-10-36-22(17-24)19-38-13-11-35-12-14-38)39(29(40)31(32,33)34)26-16-21(30(2,3)4)15-25(28(26)43-5)37-45(6,41)42/h7-10,15-18,35,37H,11-14,19H2,1-6H3
• InChIKey: QIEUDBSHWBRQLX-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 113.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.74
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2,2,2-trifluoro-N-[4-methyl-3-[[2-(piperazin-1-ylmethyl)-4-pyridinyl]oxy]phenyl]acetamide?

The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2,2,2-trifluoro-N-[4-methyl-3-[[2-(piperazin-1-ylmethyl)-4-pyridinyl]oxy]phenyl]acetamide (CID 87420721) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2,2,2-trifluoro-N-[4-methyl-3-[[2-(piperazin-1-ylmethyl)-4-pyridinyl]oxy]phenyl]acetamide.

What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2,2,2-trifluoro-N-[4-methyl-3-[[2-(piperazin-1-ylmethyl)-4-pyridinyl]oxy]phenyl]acetamide?

The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2,2,2-trifluoro-N-[4-methyl-3-[[2-(piperazin-1-ylmethyl)-4-pyridinyl]oxy]phenyl]acetamide is COc1c(NS(C)(=O)=O)cc(C(C)(C)C)cc1N(C(=O)C(F)(F)F)c1ccc(C)c(Oc2ccnc(CN3CCNCC3)c2)c1.

What is the InChIKey of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2,2,2-trifluoro-N-[4-methyl-3-[[2-(piperazin-1-ylmethyl)-4-pyridinyl]oxy]phenyl]acetamide?

The InChIKey is QIEUDBSHWBRQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N5O5S/c1-20-7-8-23(18-27(20)44-24-9-10-36-22(17-24)19-38-13-11-35-12-14-38)39(29(40)31(32,33)34)26-16-21(30(2,3)4)15-25(28(26)43-5)37-45(6,41)42/h7-10,15-18,35,37H,11-14,19H2,1-6H3.

What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2,2,2-trifluoro-N-[4-methyl-3-[[2-(piperazin-1-ylmethyl)-4-pyridinyl]oxy]phenyl]acetamide?

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2,2,2-trifluoro-N-[4-methyl-3-[[2-(piperazin-1-ylmethyl)-4-pyridinyl]oxy]phenyl]acetamide has a molecular weight of 649.74 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2,2,2-trifluoro-N-[4-methyl-3-[[2-(piperazin-1-ylmethyl)-4-pyridinyl]oxy]phenyl]acetamide is sourced from PubChem (CID 87420721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).