1-[4-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,3,4,5-tetramethylhexyl]piperazine

C27H39FN2O — CID 155036453

IUPAC1-[4-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,3,4,5-tetramethylhexyl]piperazine
SMILESCOc1ccc(C(C)(C)C(C)(c2ccc(F)cc2)C(C)(C)CCN2CCNCC2)cc1
InChIInChI=1S/C27H39FN2O/c1-25(2,15-18-30-19-16-29-17-20-30)27(5,22-7-11-23(28)12-8-22)26(3,4)21-9-13-24(31-6)14-10-21/h7-14,29H,15-20H2,1-6H3
InChIKeyDIRATWYQCYGPLN-UHFFFAOYSA-N
MW426.62 g/mol
LogP5.39
Rot. Bonds8

About 1-[4-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,3,4,5-tetramethylhexyl]piperazine

1-[4-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,3,4,5-tetramethylhexyl]piperazine (PubChem CID 155036453) has the molecular formula C27H39FN2O and a molecular weight of 426.62 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,3,4,5-tetramethylhexyl]piperazine.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,3,4,5-tetramethylhexyl]piperazine
PubChem CID155036453
Molecular FormulaC27H39FN2O
Molecular Weight426.62 g/mol
Exact Mass426.30
IUPAC Name1-[4-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,3,4,5-tetramethylhexyl]piperazine
SMILESCOc1ccc(C(C)(C)C(C)(c2ccc(F)cc2)C(C)(C)CCN2CCNCC2)cc1
InChIInChI=1S/C27H39FN2O/c1-25(2,15-18-30-19-16-29-17-20-30)27(5,22-7-11-23(28)12-8-22)26(3,4)21-9-13-24(31-6)14-10-21/h7-14,29H,15-20H2,1-6H3
InChIKeyDIRATWYQCYGPLN-UHFFFAOYSA-N
XLogP5.39
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.62
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,3,4,5-tetramethylhexyl]piperazine?
The IUPAC name of 1-[4-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,3,4,5-tetramethylhexyl]piperazine (CID 155036453) is 1-[4-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,3,4,5-tetramethylhexyl]piperazine.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,3,4,5-tetramethylhexyl]piperazine?
The canonical SMILES for 1-[4-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,3,4,5-tetramethylhexyl]piperazine is COc1ccc(C(C)(C)C(C)(c2ccc(F)cc2)C(C)(C)CCN2CCNCC2)cc1.
What is the InChIKey of 1-[4-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,3,4,5-tetramethylhexyl]piperazine?
The InChIKey is DIRATWYQCYGPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39FN2O/c1-25(2,15-18-30-19-16-29-17-20-30)27(5,22-7-11-23(28)12-8-22)26(3,4)21-9-13-24(31-6)14-10-21/h7-14,29H,15-20H2,1-6H3.
What are the key properties of 1-[4-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,3,4,5-tetramethylhexyl]piperazine?
1-[4-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,3,4,5-tetramethylhexyl]piperazine has a molecular weight of 426.62 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,3,4,5-tetramethylhexyl]piperazine is sourced from PubChem (CID 155036453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).