5-[[2-[(2R)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetyl]amino]hexan-2-yl 4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate

C62H65F12N7O5 — CID 134465485

IUPAC5-[[2-[(2R)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetyl]amino]hexan-2-yl 4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate
SMILESCc1cc(CN2CCN(Cc3ccncc3)C[C@H]2CC(=O)NC(C)CCC(C)OC(=O)C2CN(Cc3ccc(-c4ccc(C(O)(C(F)(F)F)C(F)(F)F)cc4)cc3)CCN2Cc2ccncc2)ccc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C62H65F12N7O5/c1-40-32-46(8-19-53(40)49-13-17-51(18-14-49)58(85,61(69,70)71)62(72,73)74)37-80-30-28-78(35-44-20-24-75-25-21-44)38-52(80)33-55(82)77-41(2)4-5-42(3)86-56(83)54-39-79(29-31-81(54)36-45-22-26-76-27-23-45)34-43-6-9-47(10-7-43)48-11-15-50(16-12-48)57(84,59(63,64)65)60(66,67)68/h6-27,32,41-42,52,54,84-85H,4-5,28-31,33-39H2,1-3H3,(H,77,82)/t41?,42?,52-,54?/m1/s1
InChIKeyBTLLRRLIARDIAH-NXQLCKKDSA-N
MW1216.22 g/mol
LogP11.42
Rot. Bonds20

About 5-[[2-[(2R)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetyl]amino]hexan-2-yl 4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate

5-[[2-[(2R)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetyl]amino]hexan-2-yl 4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate (PubChem CID 134465485) has the molecular formula C62H65F12N7O5 and a molecular weight of 1216.22 g/mol. Its IUPAC name is 5-[[2-[(2R)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetyl]amino]hexan-2-yl 4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate.

Molecular Properties

Compound Name5-[[2-[(2R)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetyl]amino]hexan-2-yl 4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate
PubChem CID134465485
Molecular FormulaC62H65F12N7O5
Molecular Weight1216.22 g/mol
Exact Mass1215.49
IUPAC Name5-[[2-[(2R)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetyl]amino]hexan-2-yl 4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate
SMILESCc1cc(CN2CCN(Cc3ccncc3)C[C@H]2CC(=O)NC(C)CCC(C)OC(=O)C2CN(Cc3ccc(-c4ccc(C(O)(C(F)(F)F)C(F)(F)F)cc4)cc3)CCN2Cc2ccncc2)ccc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C62H65F12N7O5/c1-40-32-46(8-19-53(40)49-13-17-51(18-14-49)58(85,61(69,70)71)62(72,73)74)37-80-30-28-78(35-44-20-24-75-25-21-44)38-52(80)33-55(82)77-41(2)4-5-42(3)86-56(83)54-39-79(29-31-81(54)36-45-22-26-76-27-23-45)34-43-6-9-47(10-7-43)48-11-15-50(16-12-48)57(84,59(63,64)65)60(66,67)68/h6-27,32,41-42,52,54,84-85H,4-5,28-31,33-39H2,1-3H3,(H,77,82)/t41?,42?,52-,54?/m1/s1
InChIKeyBTLLRRLIARDIAH-NXQLCKKDSA-N
XLogP11.42
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 ≤ 511.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(2R)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetyl]amino]hexan-2-yl 4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate?
The IUPAC name of 5-[[2-[(2R)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetyl]amino]hexan-2-yl 4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate (CID 134465485) is 5-[[2-[(2R)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetyl]amino]hexan-2-yl 4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate.
What is the SMILES notation for 5-[[2-[(2R)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetyl]amino]hexan-2-yl 4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate?
The canonical SMILES for 5-[[2-[(2R)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetyl]amino]hexan-2-yl 4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate is Cc1cc(CN2CCN(Cc3ccncc3)C[C@H]2CC(=O)NC(C)CCC(C)OC(=O)C2CN(Cc3ccc(-c4ccc(C(O)(C(F)(F)F)C(F)(F)F)cc4)cc3)CCN2Cc2ccncc2)ccc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 5-[[2-[(2R)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetyl]amino]hexan-2-yl 4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate?
The InChIKey is BTLLRRLIARDIAH-NXQLCKKDSA-N. The full InChI is InChI=1S/C62H65F12N7O5/c1-40-32-46(8-19-53(40)49-13-17-51(18-14-49)58(85,61(69,70)71)62(72,73)74)37-80-30-28-78(35-44-20-24-75-25-21-44)38-52(80)33-55(82)77-41(2)4-5-42(3)86-56(83)54-39-79(29-31-81(54)36-45-22-26-76-27-23-45)34-43-6-9-47(10-7-43)48-11-15-50(16-12-48)57(84,59(63,64)65)60(66,67)68/h6-27,32,41-42,52,54,84-85H,4-5,28-31,33-39H2,1-3H3,(H,77,82)/t41?,42?,52-,54?/m1/s1.
What are the key properties of 5-[[2-[(2R)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetyl]amino]hexan-2-yl 4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate?
5-[[2-[(2R)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetyl]amino]hexan-2-yl 4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate has a molecular weight of 1216.22 g/mol, XLogP of 11.42, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(2R)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetyl]amino]hexan-2-yl 4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate is sourced from PubChem (CID 134465485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).