2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-[5-[[2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetyl]amino]hexan-2-yl]acetamide

C62H66F12N8O4 — CID 139459445

IUPAC2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-[5-[[2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetyl]amino]hexan-2-yl]acetamide
SMILESCC(CCC(C)NC(=O)CC1CN(Cc2ccncc2)CCN1Cc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1)NC(=O)CC1CN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1
InChIInChI=1S/C62H66F12N8O4/c1-41(77-55(83)33-53-40-80(36-45-21-25-75-26-22-45)30-31-81(53)37-44-7-11-48(12-8-44)50-15-19-52(20-16-50)58(86,61(69,70)71)62(72,73)74)3-4-42(2)78-56(84)34-54-39-79(29-32-82(54)38-46-23-27-76-28-24-46)35-43-5-9-47(10-6-43)49-13-17-51(18-14-49)57(85,59(63,64)65)60(66,67)68/h5-28,41-42,53-54,85-86H,3-4,29-40H2,1-2H3,(H,77,83)(H,78,84)
InChIKeySDDNYSSDEQRGMF-UHFFFAOYSA-N
MW1215.24 g/mol
LogP11.08
Rot. Bonds21

About 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-[5-[[2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetyl]amino]hexan-2-yl]acetamide

2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-[5-[[2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetyl]amino]hexan-2-yl]acetamide (PubChem CID 139459445) has the molecular formula C62H66F12N8O4 and a molecular weight of 1215.24 g/mol. Its IUPAC name is 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-[5-[[2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetyl]amino]hexan-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-[5-[[2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetyl]amino]hexan-2-yl]acetamide
PubChem CID139459445
Molecular FormulaC62H66F12N8O4
Molecular Weight1215.24 g/mol
Exact Mass1214.50
IUPAC Name2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-[5-[[2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetyl]amino]hexan-2-yl]acetamide
SMILESCC(CCC(C)NC(=O)CC1CN(Cc2ccncc2)CCN1Cc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1)NC(=O)CC1CN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1
InChIInChI=1S/C62H66F12N8O4/c1-41(77-55(83)33-53-40-80(36-45-21-25-75-26-22-45)30-31-81(53)37-44-7-11-48(12-8-44)50-15-19-52(20-16-50)58(86,61(69,70)71)62(72,73)74)3-4-42(2)78-56(84)34-54-39-79(29-32-82(54)38-46-23-27-76-28-24-46)35-43-5-9-47(10-6-43)49-13-17-51(18-14-49)57(85,59(63,64)65)60(66,67)68/h5-28,41-42,53-54,85-86H,3-4,29-40H2,1-2H3,(H,77,83)(H,78,84)
InChIKeySDDNYSSDEQRGMF-UHFFFAOYSA-N
XLogP11.08
TPSA137.40 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001215.24
LogP ≤ 511.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-[5-[[2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetyl]amino]hexan-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-[5-[[2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetyl]amino]hexan-2-yl]acetamide?
The IUPAC name of 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-[5-[[2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetyl]amino]hexan-2-yl]acetamide (CID 139459445) is 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-[5-[[2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetyl]amino]hexan-2-yl]acetamide.
What is the SMILES notation for 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-[5-[[2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetyl]amino]hexan-2-yl]acetamide?
The canonical SMILES for 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-[5-[[2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetyl]amino]hexan-2-yl]acetamide is CC(CCC(C)NC(=O)CC1CN(Cc2ccncc2)CCN1Cc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1)NC(=O)CC1CN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1.
What is the InChIKey of 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-[5-[[2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetyl]amino]hexan-2-yl]acetamide?
The InChIKey is SDDNYSSDEQRGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H66F12N8O4/c1-41(77-55(83)33-53-40-80(36-45-21-25-75-26-22-45)30-31-81(53)37-44-7-11-48(12-8-44)50-15-19-52(20-16-50)58(86,61(69,70)71)62(72,73)74)3-4-42(2)78-56(84)34-54-39-79(29-32-82(54)38-46-23-27-76-28-24-46)35-43-5-9-47(10-6-43)49-13-17-51(18-14-49)57(85,59(63,64)65)60(66,67)68/h5-28,41-42,53-54,85-86H,3-4,29-40H2,1-2H3,(H,77,83)(H,78,84).
What are the key properties of 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-[5-[[2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetyl]amino]hexan-2-yl]acetamide?
2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-[5-[[2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetyl]amino]hexan-2-yl]acetamide has a molecular weight of 1215.24 g/mol, XLogP of 11.08, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-[5-[[2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetyl]amino]hexan-2-yl]acetamide is sourced from PubChem (CID 139459445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).