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

C33H37F6N3O3 — CID 134465399

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

ethyl 3-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]-2-methylbutanoate (PubChem CID 134465399) has the molecular formula C33H37F6N3O3 and a molecular weight of 637.67 g/mol. Its IUPAC name is ethyl 3-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]-2-methylbutanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]-2-methylbutanoate
• PubChem CID: 134465399
• Molecular Formula: C33H37F6N3O3
• Molecular Weight: 637.67 g/mol
• Exact Mass: 637.27
• IUPAC Name: ethyl 3-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]-2-methylbutanoate
• SMILES: CCOC(=O)C(C)C(C)C1CN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1
• InChI: InChI=1S/C33H37F6N3O3/c1-4-45-30(43)23(3)22(2)29-21-41(17-18-42(29)20-25-13-15-40-16-14-25)19-24-5-7-26(8-6-24)27-9-11-28(12-10-27)31(44,32(34,35)36)33(37,38)39/h5-16,22-23,29,44H,4,17-21H2,1-3H3
• InChIKey: IPHYGBHIOGIRNA-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.67
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]-2-methylbutanoate (CID 134465399) is ethyl 3-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]-2-methylbutanoate.

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

The canonical SMILES for ethyl 3-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]-2-methylbutanoate is CCOC(=O)C(C)C(C)C1CN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1.

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

The InChIKey is IPHYGBHIOGIRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F6N3O3/c1-4-45-30(43)23(3)22(2)29-21-41(17-18-42(29)20-25-13-15-40-16-14-25)19-24-5-7-26(8-6-24)27-9-11-28(12-10-27)31(44,32(34,35)36)33(37,38)39/h5-16,22-23,29,44H,4,17-21H2,1-3H3.

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

ethyl 3-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]-2-methylbutanoate has a molecular weight of 637.67 g/mol, XLogP of 6.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]-2-methylbutanoate is sourced from PubChem (CID 134465399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).