2-aminoethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;hydrochloride

C30H36ClF3N4O3 — CID 158906811

About 2-aminoethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;hydrochloride

2-aminoethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;hydrochloride (PubChem CID 158906811) has the molecular formula C30H36ClF3N4O3 and a molecular weight of 593.09 g/mol. Its IUPAC name is 2-aminoethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;hydrochloride.

Molecular Properties

• Compound Name: 2-aminoethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;hydrochloride
• PubChem CID: 158906811
• Molecular Formula: C30H36ClF3N4O3
• Molecular Weight: 593.09 g/mol
• Exact Mass: 592.24
• IUPAC Name: 2-aminoethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;hydrochloride
• SMILES: CC(O)(c1ccc(-c2ccc(CN3CCN(Cc4ccncc4)C(CC(=O)OCCN)C3)cc2)cc1)C(F)(F)F.Cl
• InChI: InChI=1S/C30H35F3N4O3.ClH/c1-29(39,30(31,32)33)26-8-6-25(7-9-26)24-4-2-22(3-5-24)19-36-15-16-37(20-23-10-13-35-14-11-23)27(21-36)18-28(38)40-17-12-34;/h2-11,13-14,27,39H,12,15-21,34H2,1H3;1H
• InChIKey: LWVJXUVQALKCAR-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 91.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.09
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;hydrochloride?

The IUPAC name of 2-aminoethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;hydrochloride (CID 158906811) is 2-aminoethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;hydrochloride.

What is the SMILES notation for 2-aminoethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;hydrochloride?

The canonical SMILES for 2-aminoethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;hydrochloride is CC(O)(c1ccc(-c2ccc(CN3CCN(Cc4ccncc4)C(CC(=O)OCCN)C3)cc2)cc1)C(F)(F)F.Cl.

What is the InChIKey of 2-aminoethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;hydrochloride?

The InChIKey is LWVJXUVQALKCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N4O3.ClH/c1-29(39,30(31,32)33)26-8-6-25(7-9-26)24-4-2-22(3-5-24)19-36-15-16-37(20-23-10-13-35-14-11-23)27(21-36)18-28(38)40-17-12-34;/h2-11,13-14,27,39H,12,15-21,34H2,1H3;1H.

What are the key properties of 2-aminoethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;hydrochloride?

2-aminoethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;hydrochloride has a molecular weight of 593.09 g/mol, XLogP of 4.52, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;hydrochloride is sourced from PubChem (CID 158906811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).