1-[3-(trifluoromethyl)phenyl]-4-[[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methyl]piperazine

C34H43F3N2O5 — CID 11767280

IUPAC1-[3-(trifluoromethyl)phenyl]-4-[[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methyl]piperazine
SMILESC[C@H]1[C@@H](OCc2cccc(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)c2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C34H43F3N2O5/c1-22-10-11-29-23(2)30(41-31-33(29)28(22)12-13-32(3,42-31)43-44-33)40-21-25-7-4-6-24(18-25)20-38-14-16-39(17-15-38)27-9-5-8-26(19-27)34(35,36)37/h4-9,18-19,22-23,28-31H,10-17,20-21H2,1-3H3/t22-,23-,28+,29+,30+,31-,32+,33-/m1/s1
InChIKeyULQRUHWJSOSQEJ-QUNBPGEXSA-N
MW616.72 g/mol
LogP6.75
Rot. Bonds6

About 1-[3-(trifluoromethyl)phenyl]-4-[[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methyl]piperazine

1-[3-(trifluoromethyl)phenyl]-4-[[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methyl]piperazine (PubChem CID 11767280) has the molecular formula C34H43F3N2O5 and a molecular weight of 616.72 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)phenyl]-4-[[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)phenyl]-4-[[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methyl]piperazine
PubChem CID11767280
Molecular FormulaC34H43F3N2O5
Molecular Weight616.72 g/mol
Exact Mass616.31
IUPAC Name1-[3-(trifluoromethyl)phenyl]-4-[[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methyl]piperazine
SMILESC[C@H]1[C@@H](OCc2cccc(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)c2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C34H43F3N2O5/c1-22-10-11-29-23(2)30(41-31-33(29)28(22)12-13-32(3,42-31)43-44-33)40-21-25-7-4-6-24(18-25)20-38-14-16-39(17-15-38)27-9-5-8-26(19-27)34(35,36)37/h4-9,18-19,22-23,28-31H,10-17,20-21H2,1-3H3/t22-,23-,28+,29+,30+,31-,32+,33-/m1/s1
InChIKeyULQRUHWJSOSQEJ-QUNBPGEXSA-N
XLogP6.75
TPSA52.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.72
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 1-[3-(trifluoromethyl)phenyl]-4-[[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methyl]piperazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)phenyl]-4-[[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methyl]piperazine?
The IUPAC name of 1-[3-(trifluoromethyl)phenyl]-4-[[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methyl]piperazine (CID 11767280) is 1-[3-(trifluoromethyl)phenyl]-4-[[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methyl]piperazine.
What is the SMILES notation for 1-[3-(trifluoromethyl)phenyl]-4-[[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methyl]piperazine?
The canonical SMILES for 1-[3-(trifluoromethyl)phenyl]-4-[[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methyl]piperazine is C[C@H]1[C@@H](OCc2cccc(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)c2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of 1-[3-(trifluoromethyl)phenyl]-4-[[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methyl]piperazine?
The InChIKey is ULQRUHWJSOSQEJ-QUNBPGEXSA-N. The full InChI is InChI=1S/C34H43F3N2O5/c1-22-10-11-29-23(2)30(41-31-33(29)28(22)12-13-32(3,42-31)43-44-33)40-21-25-7-4-6-24(18-25)20-38-14-16-39(17-15-38)27-9-5-8-26(19-27)34(35,36)37/h4-9,18-19,22-23,28-31H,10-17,20-21H2,1-3H3/t22-,23-,28+,29+,30+,31-,32+,33-/m1/s1.
What are the key properties of 1-[3-(trifluoromethyl)phenyl]-4-[[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methyl]piperazine?
1-[3-(trifluoromethyl)phenyl]-4-[[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methyl]piperazine has a molecular weight of 616.72 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)phenyl]-4-[[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methyl]piperazine is sourced from PubChem (CID 11767280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).