2,2,2-trifluoro-N-[[3-[6-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]-N-[3-(piperidin-4-ylmethyl)phenyl]acetamide

C32H38F3N5O — CID 87269684

About 2,2,2-trifluoro-N-[[3-[6-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]-N-[3-(piperidin-4-ylmethyl)phenyl]acetamide

2,2,2-trifluoro-N-[[3-[6-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]-N-[3-(piperidin-4-ylmethyl)phenyl]acetamide (PubChem CID 87269684) has the molecular formula C32H38F3N5O and a molecular weight of 565.68 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[3-[6-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]-N-[3-(piperidin-4-ylmethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[[3-[6-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]-N-[3-(piperidin-4-ylmethyl)phenyl]acetamide
• PubChem CID: 87269684
• Molecular Formula: C32H38F3N5O
• Molecular Weight: 565.68 g/mol
• Exact Mass: 565.30
• IUPAC Name: 2,2,2-trifluoro-N-[[3-[6-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]-N-[3-(piperidin-4-ylmethyl)phenyl]acetamide
• SMILES: C[C@H]1CN(Cc2cccc(-c3cccc(CN(C(=O)C(F)(F)F)c4cccc(CC5CCNCC5)c4)c3)n2)CCN1
• InChI: InChI=1S/C32H38F3N5O/c1-23-20-39(16-15-37-23)22-28-8-4-10-30(38-28)27-7-2-6-26(18-27)21-40(31(41)32(33,34)35)29-9-3-5-25(19-29)17-24-11-13-36-14-12-24/h2-10,18-19,23-24,36-37H,11-17,20-22H2,1H3/t23-/m0/s1
• InChIKey: RLWQEVRCSKHVNY-QHCPKHFHSA-N
• XLogP: 5.18
• TPSA: 60.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.68
LogP ≤ 5	5.18
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-[6-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]-N-[3-(piperidin-4-ylmethyl)phenyl]acetamide?

The IUPAC name of 2,2,2-trifluoro-N-[[3-[6-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]-N-[3-(piperidin-4-ylmethyl)phenyl]acetamide (CID 87269684) is 2,2,2-trifluoro-N-[[3-[6-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]-N-[3-(piperidin-4-ylmethyl)phenyl]acetamide.

What is the SMILES notation for 2,2,2-trifluoro-N-[[3-[6-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]-N-[3-(piperidin-4-ylmethyl)phenyl]acetamide?

The canonical SMILES for 2,2,2-trifluoro-N-[[3-[6-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]-N-[3-(piperidin-4-ylmethyl)phenyl]acetamide is C[C@H]1CN(Cc2cccc(-c3cccc(CN(C(=O)C(F)(F)F)c4cccc(CC5CCNCC5)c4)c3)n2)CCN1.

What is the InChIKey of 2,2,2-trifluoro-N-[[3-[6-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]-N-[3-(piperidin-4-ylmethyl)phenyl]acetamide?

The InChIKey is RLWQEVRCSKHVNY-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H38F3N5O/c1-23-20-39(16-15-37-23)22-28-8-4-10-30(38-28)27-7-2-6-26(18-27)21-40(31(41)32(33,34)35)29-9-3-5-25(19-29)17-24-11-13-36-14-12-24/h2-10,18-19,23-24,36-37H,11-17,20-22H2,1H3/t23-/m0/s1.

What are the key properties of 2,2,2-trifluoro-N-[[3-[6-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]-N-[3-(piperidin-4-ylmethyl)phenyl]acetamide?

2,2,2-trifluoro-N-[[3-[6-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]-N-[3-(piperidin-4-ylmethyl)phenyl]acetamide has a molecular weight of 565.68 g/mol, XLogP of 5.18, 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-[6-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]-N-[3-(piperidin-4-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 87269684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).