1-(4-fluorophenyl)-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

C33H43FN2O5 — CID 10929832

IUPAC1-(4-fluorophenyl)-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(c4ccc(F)cc4)CC3)c2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C33H43FN2O5/c1-22-7-12-29-23(2)30(38-31-33(29)28(22)13-14-32(3,39-31)40-41-33)37-21-25-6-4-5-24(19-25)20-35-15-17-36(18-16-35)27-10-8-26(34)9-11-27/h4-6,8-11,19,22-23,28-31H,7,12-18,20-21H2,1-3H3/t22-,23-,28+,29+,30+,31-,32+,33-/m1/s1
InChIKeyVWFHIKRVWZWEIA-QUNBPGEXSA-N
MW566.71 g/mol
LogP5.87
Rot. Bonds6

About 1-(4-fluorophenyl)-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-(4-fluorophenyl)-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 10929832) has the molecular formula C33H43FN2O5 and a molecular weight of 566.71 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-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-(4-fluorophenyl)-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 CID10929832
Molecular FormulaC33H43FN2O5
Molecular Weight566.71 g/mol
Exact Mass566.32
IUPAC Name1-(4-fluorophenyl)-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(c4ccc(F)cc4)CC3)c2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C33H43FN2O5/c1-22-7-12-29-23(2)30(38-31-33(29)28(22)13-14-32(3,39-31)40-41-33)37-21-25-6-4-5-24(19-25)20-35-15-17-36(18-16-35)27-10-8-26(34)9-11-27/h4-6,8-11,19,22-23,28-31H,7,12-18,20-21H2,1-3H3/t22-,23-,28+,29+,30+,31-,32+,33-/m1/s1
InChIKeyVWFHIKRVWZWEIA-QUNBPGEXSA-N
XLogP5.87
TPSA52.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.71
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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 10929832) is 1-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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(c4ccc(F)cc4)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-(4-fluorophenyl)-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 VWFHIKRVWZWEIA-QUNBPGEXSA-N. The full InChI is InChI=1S/C33H43FN2O5/c1-22-7-12-29-23(2)30(38-31-33(29)28(22)13-14-32(3,39-31)40-41-33)37-21-25-6-4-5-24(19-25)20-35-15-17-36(18-16-35)27-10-8-26(34)9-11-27/h4-6,8-11,19,22-23,28-31H,7,12-18,20-21H2,1-3H3/t22-,23-,28+,29+,30+,31-,32+,33-/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-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-(4-fluorophenyl)-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 566.71 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-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 10929832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).