1-[(5R)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-5-[2-oxo-2-(propan-2-ylamino)ethyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]propan-2-yl 2-[(2S)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate

C62H65F12N7O5 — CID 139459685

IUPAC1-[(5R)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-5-[2-oxo-2-(propan-2-ylamino)ethyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]propan-2-yl 2-[(2S)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate
SMILESCC(C)NC(=O)C[C@@H]1CN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)C(CC(C)OC(=O)C[C@H]2CN(Cc3ccc(-c4ccc(C(O)(C(F)(F)F)C(F)(F)F)cc4)cc3)CCN2Cc2ccncc2)CN1Cc1ccncc1
InChIInChI=1S/C62H65F12N7O5/c1-40(2)77-55(82)31-53-39-80(35-43-6-10-47(11-7-43)49-14-18-51(19-15-49)58(85,61(69,70)71)62(72,73)74)52(38-81(53)36-45-22-26-76-27-23-45)30-41(3)86-56(83)32-54-37-78(28-29-79(54)34-44-20-24-75-25-21-44)33-42-4-8-46(9-5-42)48-12-16-50(17-13-48)57(84,59(63,64)65)60(66,67)68/h4-27,40-41,52-54,84-85H,28-39H2,1-3H3,(H,77,82)/t41?,52?,53-,54+/m1/s1
InChIKeyAZOQOKJQOLCJOZ-VAPWUTQBSA-N
MW1216.22 g/mol
LogP11.50
Rot. Bonds20

About 1-[(5R)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-5-[2-oxo-2-(propan-2-ylamino)ethyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]propan-2-yl 2-[(2S)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate

1-[(5R)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-5-[2-oxo-2-(propan-2-ylamino)ethyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]propan-2-yl 2-[(2S)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate (PubChem CID 139459685) has the molecular formula C62H65F12N7O5 and a molecular weight of 1216.22 g/mol. Its IUPAC name is 1-[(5R)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-5-[2-oxo-2-(propan-2-ylamino)ethyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]propan-2-yl 2-[(2S)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate.

Molecular Properties

Compound Name1-[(5R)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-5-[2-oxo-2-(propan-2-ylamino)ethyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]propan-2-yl 2-[(2S)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate
PubChem CID139459685
Molecular FormulaC62H65F12N7O5
Molecular Weight1216.22 g/mol
Exact Mass1215.49
IUPAC Name1-[(5R)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-5-[2-oxo-2-(propan-2-ylamino)ethyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]propan-2-yl 2-[(2S)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate
SMILESCC(C)NC(=O)C[C@@H]1CN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)C(CC(C)OC(=O)C[C@H]2CN(Cc3ccc(-c4ccc(C(O)(C(F)(F)F)C(F)(F)F)cc4)cc3)CCN2Cc2ccncc2)CN1Cc1ccncc1
InChIInChI=1S/C62H65F12N7O5/c1-40(2)77-55(82)31-53-39-80(35-43-6-10-47(11-7-43)49-14-18-51(19-15-49)58(85,61(69,70)71)62(72,73)74)52(38-81(53)36-45-22-26-76-27-23-45)30-41(3)86-56(83)32-54-37-78(28-29-79(54)34-44-20-24-75-25-21-44)33-42-4-8-46(9-5-42)48-12-16-50(17-13-48)57(84,59(63,64)65)60(66,67)68/h4-27,40-41,52-54,84-85H,28-39H2,1-3H3,(H,77,82)/t41?,52?,53-,54+/m1/s1
InChIKeyAZOQOKJQOLCJOZ-VAPWUTQBSA-N
XLogP11.50
TPSA134.60 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001216.22
LogP ≤ 511.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[(5R)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-5-[2-oxo-2-(propan-2-ylamino)ethyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]propan-2-yl 2-[(2S)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-5-[2-oxo-2-(propan-2-ylamino)ethyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]propan-2-yl 2-[(2S)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate?
The IUPAC name of 1-[(5R)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-5-[2-oxo-2-(propan-2-ylamino)ethyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]propan-2-yl 2-[(2S)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate (CID 139459685) is 1-[(5R)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-5-[2-oxo-2-(propan-2-ylamino)ethyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]propan-2-yl 2-[(2S)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate.
What is the SMILES notation for 1-[(5R)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-5-[2-oxo-2-(propan-2-ylamino)ethyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]propan-2-yl 2-[(2S)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate?
The canonical SMILES for 1-[(5R)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-5-[2-oxo-2-(propan-2-ylamino)ethyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]propan-2-yl 2-[(2S)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate is CC(C)NC(=O)C[C@@H]1CN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)C(CC(C)OC(=O)C[C@H]2CN(Cc3ccc(-c4ccc(C(O)(C(F)(F)F)C(F)(F)F)cc4)cc3)CCN2Cc2ccncc2)CN1Cc1ccncc1.
What is the InChIKey of 1-[(5R)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-5-[2-oxo-2-(propan-2-ylamino)ethyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]propan-2-yl 2-[(2S)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate?
The InChIKey is AZOQOKJQOLCJOZ-VAPWUTQBSA-N. The full InChI is InChI=1S/C62H65F12N7O5/c1-40(2)77-55(82)31-53-39-80(35-43-6-10-47(11-7-43)49-14-18-51(19-15-49)58(85,61(69,70)71)62(72,73)74)52(38-81(53)36-45-22-26-76-27-23-45)30-41(3)86-56(83)32-54-37-78(28-29-79(54)34-44-20-24-75-25-21-44)33-42-4-8-46(9-5-42)48-12-16-50(17-13-48)57(84,59(63,64)65)60(66,67)68/h4-27,40-41,52-54,84-85H,28-39H2,1-3H3,(H,77,82)/t41?,52?,53-,54+/m1/s1.
What are the key properties of 1-[(5R)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-5-[2-oxo-2-(propan-2-ylamino)ethyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]propan-2-yl 2-[(2S)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate?
1-[(5R)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-5-[2-oxo-2-(propan-2-ylamino)ethyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]propan-2-yl 2-[(2S)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate has a molecular weight of 1216.22 g/mol, XLogP of 11.50, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-5-[2-oxo-2-(propan-2-ylamino)ethyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]propan-2-yl 2-[(2S)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate is sourced from PubChem (CID 139459685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).