ethyl 2-[(2R)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate

C31H33F6N3O3 — CID 134465492

About ethyl 2-[(2R)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate

ethyl 2-[(2R)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate (PubChem CID 134465492) has the molecular formula C31H33F6N3O3 and a molecular weight of 609.61 g/mol. Its IUPAC name is ethyl 2-[(2R)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(2R)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate
• PubChem CID: 134465492
• Molecular Formula: C31H33F6N3O3
• Molecular Weight: 609.61 g/mol
• Exact Mass: 609.24
• IUPAC Name: ethyl 2-[(2R)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate
• SMILES: CCOC(=O)C[C@@H]1CN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)c(C)c2)CCN1Cc1ccncc1
• InChI: InChI=1S/C31H33F6N3O3/c1-3-43-28(41)17-26-20-39(14-15-40(26)19-22-10-12-38-13-11-22)18-23-4-9-27(21(2)16-23)24-5-7-25(8-6-24)29(42,30(32,33)34)31(35,36)37/h4-13,16,26,42H,3,14-15,17-20H2,1-2H3/t26-/m1/s1
• InChIKey: FOAQMZKLEYGWDE-AREMUKBSSA-N
• XLogP: 6.01
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.61
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate?

The IUPAC name of ethyl 2-[(2R)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate (CID 134465492) is ethyl 2-[(2R)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate.

What is the SMILES notation for ethyl 2-[(2R)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate?

The canonical SMILES for ethyl 2-[(2R)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate is CCOC(=O)C[C@@H]1CN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)c(C)c2)CCN1Cc1ccncc1.

What is the InChIKey of ethyl 2-[(2R)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate?

The InChIKey is FOAQMZKLEYGWDE-AREMUKBSSA-N. The full InChI is InChI=1S/C31H33F6N3O3/c1-3-43-28(41)17-26-20-39(14-15-40(26)19-22-10-12-38-13-11-22)18-23-4-9-27(21(2)16-23)24-5-7-25(8-6-24)29(42,30(32,33)34)31(35,36)37/h4-13,16,26,42H,3,14-15,17-20H2,1-2H3/t26-/m1/s1.

What are the key properties of ethyl 2-[(2R)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate?

ethyl 2-[(2R)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate has a molecular weight of 609.61 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2R)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate is sourced from PubChem (CID 134465492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).