4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-N-[5-[[2-[(2R)-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]-1-(pyridin-4-ylmethyl)piperazine-2-carboxamide

C62H66F12N8O4 — CID 134465466

IUPAC4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-N-[5-[[2-[(2R)-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]-1-(pyridin-4-ylmethyl)piperazine-2-carboxamide
SMILESCc1cc(CN2CCN(Cc3ccncc3)C(C(=O)NC(C)CCC(C)NC(=O)C[C@@H]3CN(Cc4ccncc4)CCN3Cc3ccc(-c4ccc(C(O)(C(F)(F)F)C(F)(F)F)cc4)cc3)C2)ccc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C62H66F12N8O4/c1-40-32-46(8-19-53(40)49-13-17-51(18-14-49)58(86,61(69,70)71)62(72,73)74)35-80-29-31-82(37-45-22-26-76-27-23-45)54(39-80)56(84)78-42(3)5-4-41(2)77-55(83)33-52-38-79(34-44-20-24-75-25-21-44)28-30-81(52)36-43-6-9-47(10-7-43)48-11-15-50(16-12-48)57(85,59(63,64)65)60(66,67)68/h6-27,32,41-42,52,54,85-86H,4-5,28-31,33-39H2,1-3H3,(H,77,83)(H,78,84)/t41?,42?,52-,54?/m1/s1
InChIKeyFINKMUSUPVUKAH-NXQLCKKDSA-N
MW1215.24 g/mol
LogP11.00
Rot. Bonds20

About 4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-N-[5-[[2-[(2R)-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]-1-(pyridin-4-ylmethyl)piperazine-2-carboxamide

4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-N-[5-[[2-[(2R)-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]-1-(pyridin-4-ylmethyl)piperazine-2-carboxamide (PubChem CID 134465466) has the molecular formula C62H66F12N8O4 and a molecular weight of 1215.24 g/mol. Its IUPAC name is 4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-N-[5-[[2-[(2R)-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]-1-(pyridin-4-ylmethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-N-[5-[[2-[(2R)-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]-1-(pyridin-4-ylmethyl)piperazine-2-carboxamide
PubChem CID134465466
Molecular FormulaC62H66F12N8O4
Molecular Weight1215.24 g/mol
Exact Mass1214.50
IUPAC Name4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-N-[5-[[2-[(2R)-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]-1-(pyridin-4-ylmethyl)piperazine-2-carboxamide
SMILESCc1cc(CN2CCN(Cc3ccncc3)C(C(=O)NC(C)CCC(C)NC(=O)C[C@@H]3CN(Cc4ccncc4)CCN3Cc3ccc(-c4ccc(C(O)(C(F)(F)F)C(F)(F)F)cc4)cc3)C2)ccc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C62H66F12N8O4/c1-40-32-46(8-19-53(40)49-13-17-51(18-14-49)58(86,61(69,70)71)62(72,73)74)35-80-29-31-82(37-45-22-26-76-27-23-45)54(39-80)56(84)78-42(3)5-4-41(2)77-55(83)33-52-38-79(34-44-20-24-75-25-21-44)28-30-81(52)36-43-6-9-47(10-7-43)48-11-15-50(16-12-48)57(85,59(63,64)65)60(66,67)68/h6-27,32,41-42,52,54,85-86H,4-5,28-31,33-39H2,1-3H3,(H,77,83)(H,78,84)/t41?,42?,52-,54?/m1/s1
InChIKeyFINKMUSUPVUKAH-NXQLCKKDSA-N
XLogP11.00
TPSA137.40 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001215.24
LogP ≤ 511.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-N-[5-[[2-[(2R)-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]-1-(pyridin-4-ylmethyl)piperazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-N-[5-[[2-[(2R)-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]-1-(pyridin-4-ylmethyl)piperazine-2-carboxamide?
The IUPAC name of 4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-N-[5-[[2-[(2R)-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]-1-(pyridin-4-ylmethyl)piperazine-2-carboxamide (CID 134465466) is 4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-N-[5-[[2-[(2R)-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]-1-(pyridin-4-ylmethyl)piperazine-2-carboxamide.
What is the SMILES notation for 4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-N-[5-[[2-[(2R)-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]-1-(pyridin-4-ylmethyl)piperazine-2-carboxamide?
The canonical SMILES for 4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-N-[5-[[2-[(2R)-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]-1-(pyridin-4-ylmethyl)piperazine-2-carboxamide is Cc1cc(CN2CCN(Cc3ccncc3)C(C(=O)NC(C)CCC(C)NC(=O)C[C@@H]3CN(Cc4ccncc4)CCN3Cc3ccc(-c4ccc(C(O)(C(F)(F)F)C(F)(F)F)cc4)cc3)C2)ccc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-N-[5-[[2-[(2R)-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]-1-(pyridin-4-ylmethyl)piperazine-2-carboxamide?
The InChIKey is FINKMUSUPVUKAH-NXQLCKKDSA-N. The full InChI is InChI=1S/C62H66F12N8O4/c1-40-32-46(8-19-53(40)49-13-17-51(18-14-49)58(86,61(69,70)71)62(72,73)74)35-80-29-31-82(37-45-22-26-76-27-23-45)54(39-80)56(84)78-42(3)5-4-41(2)77-55(83)33-52-38-79(34-44-20-24-75-25-21-44)28-30-81(52)36-43-6-9-47(10-7-43)48-11-15-50(16-12-48)57(85,59(63,64)65)60(66,67)68/h6-27,32,41-42,52,54,85-86H,4-5,28-31,33-39H2,1-3H3,(H,77,83)(H,78,84)/t41?,42?,52-,54?/m1/s1.
What are the key properties of 4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-N-[5-[[2-[(2R)-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]-1-(pyridin-4-ylmethyl)piperazine-2-carboxamide?
4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-N-[5-[[2-[(2R)-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]-1-(pyridin-4-ylmethyl)piperazine-2-carboxamide has a molecular weight of 1215.24 g/mol, XLogP of 11.00, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-N-[5-[[2-[(2R)-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]-1-(pyridin-4-ylmethyl)piperazine-2-carboxamide is sourced from PubChem (CID 134465466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).