2-hydroxyethyl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate

C31H36F3N3O3 — CID 157065852

About 2-hydroxyethyl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate

2-hydroxyethyl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate (PubChem CID 157065852) has the molecular formula C31H36F3N3O3 and a molecular weight of 555.64 g/mol. Its IUPAC name is 2-hydroxyethyl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate.

Molecular Properties

• Compound Name: 2-hydroxyethyl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate
• PubChem CID: 157065852
• Molecular Formula: C31H36F3N3O3
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.27
• IUPAC Name: 2-hydroxyethyl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate
• SMILES: CC(C)(c1ccc(-c2ccc(CN3CCN(Cc4ccncc4)[C@@H](CC(=O)OCCO)C3)cc2)cc1)C(F)(F)F
• InChI: InChI=1S/C31H36F3N3O3/c1-30(2,31(32,33)34)27-9-7-26(8-10-27)25-5-3-23(4-6-25)20-36-15-16-37(21-24-11-13-35-14-12-24)28(22-36)19-29(39)40-18-17-38/h3-14,28,38H,15-22H2,1-2H3/t28-/m0/s1
• InChIKey: GDXPJQOIVVZQTB-NDEPHWFRSA-N
• XLogP: 5.20
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate?

The IUPAC name of 2-hydroxyethyl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate (CID 157065852) is 2-hydroxyethyl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate.

What is the SMILES notation for 2-hydroxyethyl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate?

The canonical SMILES for 2-hydroxyethyl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate is CC(C)(c1ccc(-c2ccc(CN3CCN(Cc4ccncc4)[C@@H](CC(=O)OCCO)C3)cc2)cc1)C(F)(F)F.

What is the InChIKey of 2-hydroxyethyl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate?

The InChIKey is GDXPJQOIVVZQTB-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H36F3N3O3/c1-30(2,31(32,33)34)27-9-7-26(8-10-27)25-5-3-23(4-6-25)20-36-15-16-37(21-24-11-13-35-14-12-24)28(22-36)19-29(39)40-18-17-38/h3-14,28,38H,15-22H2,1-2H3/t28-/m0/s1.

What are the key properties of 2-hydroxyethyl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate?

2-hydroxyethyl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate has a molecular weight of 555.64 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxyethyl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate is sourced from PubChem (CID 157065852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).