2,2,2-trifluoro-N-[[3-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]thiophen-2-yl]phenyl]methyl]-N-[3-(piperidin-4-ylmethyl)phenyl]acetamide

C31H37F3N4OS — CID 87269479

About 2,2,2-trifluoro-N-[[3-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]thiophen-2-yl]phenyl]methyl]-N-[3-(piperidin-4-ylmethyl)phenyl]acetamide

2,2,2-trifluoro-N-[[3-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]thiophen-2-yl]phenyl]methyl]-N-[3-(piperidin-4-ylmethyl)phenyl]acetamide (PubChem CID 87269479) has the molecular formula C31H37F3N4OS and a molecular weight of 570.73 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[3-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]thiophen-2-yl]phenyl]methyl]-N-[3-(piperidin-4-ylmethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[[3-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]thiophen-2-yl]phenyl]methyl]-N-[3-(piperidin-4-ylmethyl)phenyl]acetamide
• PubChem CID: 87269479
• Molecular Formula: C31H37F3N4OS
• Molecular Weight: 570.73 g/mol
• Exact Mass: 570.26
• IUPAC Name: 2,2,2-trifluoro-N-[[3-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]thiophen-2-yl]phenyl]methyl]-N-[3-(piperidin-4-ylmethyl)phenyl]acetamide
• SMILES: C[C@H]1CN(Cc2ccc(-c3cccc(CN(C(=O)C(F)(F)F)c4cccc(CC5CCNCC5)c4)c3)s2)CCN1
• InChI: InChI=1S/C31H37F3N4OS/c1-22-19-37(15-14-36-22)21-28-8-9-29(40-28)26-6-2-5-25(17-26)20-38(30(39)31(32,33)34)27-7-3-4-24(18-27)16-23-10-12-35-13-11-23/h2-9,17-18,22-23,35-36H,10-16,19-21H2,1H3/t22-/m0/s1
• InChIKey: VVPLRZXLJOSIGI-QFIPXVFZSA-N
• XLogP: 5.85
• TPSA: 47.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.73
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[3-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]thiophen-2-yl]phenyl]methyl]-N-[3-(piperidin-4-ylmethyl)phenyl]acetamide?

The IUPAC name of 2,2,2-trifluoro-N-[[3-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]thiophen-2-yl]phenyl]methyl]-N-[3-(piperidin-4-ylmethyl)phenyl]acetamide (CID 87269479) is 2,2,2-trifluoro-N-[[3-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]thiophen-2-yl]phenyl]methyl]-N-[3-(piperidin-4-ylmethyl)phenyl]acetamide.

What is the SMILES notation for 2,2,2-trifluoro-N-[[3-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]thiophen-2-yl]phenyl]methyl]-N-[3-(piperidin-4-ylmethyl)phenyl]acetamide?

The canonical SMILES for 2,2,2-trifluoro-N-[[3-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]thiophen-2-yl]phenyl]methyl]-N-[3-(piperidin-4-ylmethyl)phenyl]acetamide is C[C@H]1CN(Cc2ccc(-c3cccc(CN(C(=O)C(F)(F)F)c4cccc(CC5CCNCC5)c4)c3)s2)CCN1.

What is the InChIKey of 2,2,2-trifluoro-N-[[3-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]thiophen-2-yl]phenyl]methyl]-N-[3-(piperidin-4-ylmethyl)phenyl]acetamide?

The InChIKey is VVPLRZXLJOSIGI-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H37F3N4OS/c1-22-19-37(15-14-36-22)21-28-8-9-29(40-28)26-6-2-5-25(17-26)20-38(30(39)31(32,33)34)27-7-3-4-24(18-27)16-23-10-12-35-13-11-23/h2-9,17-18,22-23,35-36H,10-16,19-21H2,1H3/t22-/m0/s1.

What are the key properties of 2,2,2-trifluoro-N-[[3-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]thiophen-2-yl]phenyl]methyl]-N-[3-(piperidin-4-ylmethyl)phenyl]acetamide?

2,2,2-trifluoro-N-[[3-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]thiophen-2-yl]phenyl]methyl]-N-[3-(piperidin-4-ylmethyl)phenyl]acetamide has a molecular weight of 570.73 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[[3-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]thiophen-2-yl]phenyl]methyl]-N-[3-(piperidin-4-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 87269479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).