1-[4-(trifluoromethyl)phenyl]-4-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine

C28H39F3N2O4 — CID 171358460

IUPAC1-[4-(trifluoromethyl)phenyl]-4-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine
SMILESC[C@@H]1CC[C@H]2[C@@H](C)C(CCN3CCN(c4ccc(C(F)(F)F)cc4)CC3)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C28H39F3N2O4/c1-18-4-9-23-19(2)24(34-25-27(23)22(18)10-12-26(3,35-25)36-37-27)11-13-32-14-16-33(17-15-32)21-7-5-20(6-8-21)28(29,30)31/h5-8,18-19,22-25H,4,9-17H2,1-3H3/t18-,19-,22+,23+,24?,25-,26+,27-/m1/s1
InChIKeyCOIYXYFDFCPMGE-QNIYQZFZSA-N
MW524.62 g/mol
LogP5.47
Rot. Bonds4

About 1-[4-(trifluoromethyl)phenyl]-4-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine

1-[4-(trifluoromethyl)phenyl]-4-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine (PubChem CID 171358460) has the molecular formula C28H39F3N2O4 and a molecular weight of 524.62 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)phenyl]-4-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)phenyl]-4-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine
PubChem CID171358460
Molecular FormulaC28H39F3N2O4
Molecular Weight524.62 g/mol
Exact Mass524.29
IUPAC Name1-[4-(trifluoromethyl)phenyl]-4-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine
SMILESC[C@@H]1CC[C@H]2[C@@H](C)C(CCN3CCN(c4ccc(C(F)(F)F)cc4)CC3)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C28H39F3N2O4/c1-18-4-9-23-19(2)24(34-25-27(23)22(18)10-12-26(3,35-25)36-37-27)11-13-32-14-16-33(17-15-32)21-7-5-20(6-8-21)28(29,30)31/h5-8,18-19,22-25H,4,9-17H2,1-3H3/t18-,19-,22+,23+,24?,25-,26+,27-/m1/s1
InChIKeyCOIYXYFDFCPMGE-QNIYQZFZSA-N
XLogP5.47
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)phenyl]-4-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine?
The IUPAC name of 1-[4-(trifluoromethyl)phenyl]-4-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine (CID 171358460) is 1-[4-(trifluoromethyl)phenyl]-4-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine.
What is the SMILES notation for 1-[4-(trifluoromethyl)phenyl]-4-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine?
The canonical SMILES for 1-[4-(trifluoromethyl)phenyl]-4-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine is C[C@@H]1CC[C@H]2[C@@H](C)C(CCN3CCN(c4ccc(C(F)(F)F)cc4)CC3)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4.
What is the InChIKey of 1-[4-(trifluoromethyl)phenyl]-4-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine?
The InChIKey is COIYXYFDFCPMGE-QNIYQZFZSA-N. The full InChI is InChI=1S/C28H39F3N2O4/c1-18-4-9-23-19(2)24(34-25-27(23)22(18)10-12-26(3,35-25)36-37-27)11-13-32-14-16-33(17-15-32)21-7-5-20(6-8-21)28(29,30)31/h5-8,18-19,22-25H,4,9-17H2,1-3H3/t18-,19-,22+,23+,24?,25-,26+,27-/m1/s1.
What are the key properties of 1-[4-(trifluoromethyl)phenyl]-4-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine?
1-[4-(trifluoromethyl)phenyl]-4-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine has a molecular weight of 524.62 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)phenyl]-4-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine is sourced from PubChem (CID 171358460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).