1-[4-[2-[(2S)-4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]-2-hydroxyethyl]piperidin-1-yl]ethanone

C31H39F6N3O2 — CID 142220127

About 1-[4-[2-[(2S)-4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]-2-hydroxyethyl]piperidin-1-yl]ethanone

1-[4-[2-[(2S)-4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]-2-hydroxyethyl]piperidin-1-yl]ethanone (PubChem CID 142220127) has the molecular formula C31H39F6N3O2 and a molecular weight of 599.66 g/mol. Its IUPAC name is 1-[4-[2-[(2S)-4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]-2-hydroxyethyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-[(2S)-4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]-2-hydroxyethyl]piperidin-1-yl]ethanone
• PubChem CID: 142220127
• Molecular Formula: C31H39F6N3O2
• Molecular Weight: 599.66 g/mol
• Exact Mass: 599.29
• IUPAC Name: 1-[4-[2-[(2S)-4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]-2-hydroxyethyl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(CC(O)N2CCN(C(c3ccc(C(F)(F)F)cc3)c3ccc(C(F)(F)F)cc3)C[C@@H]2C(C)C)CC1
• InChI: InChI=1S/C31H39F6N3O2/c1-20(2)27-19-39(16-17-40(27)28(42)18-22-12-14-38(15-13-22)21(3)41)29(23-4-8-25(9-5-23)30(32,33)34)24-6-10-26(11-7-24)31(35,36)37/h4-11,20,22,27-29,42H,12-19H2,1-3H3/t27-,28?/m1/s1
• InChIKey: VLOHKYLJLBQEHQ-QXPUDEPPSA-N
• XLogP: 6.42
• TPSA: 47.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.66
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(2S)-4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]-2-hydroxyethyl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[2-[(2S)-4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]-2-hydroxyethyl]piperidin-1-yl]ethanone (CID 142220127) is 1-[4-[2-[(2S)-4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]-2-hydroxyethyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[2-[(2S)-4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]-2-hydroxyethyl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[2-[(2S)-4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]-2-hydroxyethyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(CC(O)N2CCN(C(c3ccc(C(F)(F)F)cc3)c3ccc(C(F)(F)F)cc3)C[C@@H]2C(C)C)CC1.

What is the InChIKey of 1-[4-[2-[(2S)-4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]-2-hydroxyethyl]piperidin-1-yl]ethanone?

The InChIKey is VLOHKYLJLBQEHQ-QXPUDEPPSA-N. The full InChI is InChI=1S/C31H39F6N3O2/c1-20(2)27-19-39(16-17-40(27)28(42)18-22-12-14-38(15-13-22)21(3)41)29(23-4-8-25(9-5-23)30(32,33)34)24-6-10-26(11-7-24)31(35,36)37/h4-11,20,22,27-29,42H,12-19H2,1-3H3/t27-,28?/m1/s1.

What are the key properties of 1-[4-[2-[(2S)-4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]-2-hydroxyethyl]piperidin-1-yl]ethanone?

1-[4-[2-[(2S)-4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]-2-hydroxyethyl]piperidin-1-yl]ethanone has a molecular weight of 599.66 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[(2S)-4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]-2-hydroxyethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 142220127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).