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

C31H36F3N3O2 — CID 158088192

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

ethyl 2-[4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate (PubChem CID 158088192) has the molecular formula C31H36F3N3O2 and a molecular weight of 539.64 g/mol. Its IUPAC name is ethyl 2-[4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate
• PubChem CID: 158088192
• Molecular Formula: C31H36F3N3O2
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.28
• IUPAC Name: ethyl 2-[4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate
• SMILES: CCOC(=O)CC1CN(Cc2ccncc2)CCN1Cc1ccc(-c2ccc(C(C)(C)C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C31H36F3N3O2/c1-4-39-29(38)19-28-22-36(20-24-13-15-35-16-14-24)17-18-37(28)21-23-5-7-25(8-6-23)26-9-11-27(12-10-26)30(2,3)31(32,33)34/h5-16,28H,4,17-22H2,1-3H3
• InChIKey: SWFRCGDVTDHENZ-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate (CID 158088192) is ethyl 2-[4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate.

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

The canonical SMILES for ethyl 2-[4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate is CCOC(=O)CC1CN(Cc2ccncc2)CCN1Cc1ccc(-c2ccc(C(C)(C)C(F)(F)F)cc2)cc1.

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

The InChIKey is SWFRCGDVTDHENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N3O2/c1-4-39-29(38)19-28-22-36(20-24-13-15-35-16-14-24)17-18-37(28)21-23-5-7-25(8-6-23)26-9-11-27(12-10-26)30(2,3)31(32,33)34/h5-16,28H,4,17-22H2,1-3H3.

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

ethyl 2-[4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate has a molecular weight of 539.64 g/mol, XLogP of 6.23, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate is sourced from PubChem (CID 158088192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).