1-[bis(4-fluorophenyl)methyl]-4-(6-ethoxy-7-methyl-4-propan-2-ylcyclohepta-1,3,5-trien-1-yl)piperazine

C30H36F2N2O — CID 57065225

IUPAC1-[bis(4-fluorophenyl)methyl]-4-(6-ethoxy-7-methyl-4-propan-2-ylcyclohepta-1,3,5-trien-1-yl)piperazine
SMILESCCOC1=CC(C(C)C)=CC=C(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1C
InChIInChI=1S/C30H36F2N2O/c1-5-35-29-20-25(21(2)3)10-15-28(22(29)4)33-16-18-34(19-17-33)30(23-6-11-26(31)12-7-23)24-8-13-27(32)14-9-24/h6-15,20-22,30H,5,16-19H2,1-4H3
InChIKeyHKZFVZGLBIRONJ-UHFFFAOYSA-N
MW478.63 g/mol
LogP6.71
Rot. Bonds7

About 1-[bis(4-fluorophenyl)methyl]-4-(6-ethoxy-7-methyl-4-propan-2-ylcyclohepta-1,3,5-trien-1-yl)piperazine

1-[bis(4-fluorophenyl)methyl]-4-(6-ethoxy-7-methyl-4-propan-2-ylcyclohepta-1,3,5-trien-1-yl)piperazine (PubChem CID 57065225) has the molecular formula C30H36F2N2O and a molecular weight of 478.63 g/mol. Its IUPAC name is 1-[bis(4-fluorophenyl)methyl]-4-(6-ethoxy-7-methyl-4-propan-2-ylcyclohepta-1,3,5-trien-1-yl)piperazine.

Molecular Properties

Compound Name1-[bis(4-fluorophenyl)methyl]-4-(6-ethoxy-7-methyl-4-propan-2-ylcyclohepta-1,3,5-trien-1-yl)piperazine
PubChem CID57065225
Molecular FormulaC30H36F2N2O
Molecular Weight478.63 g/mol
Exact Mass478.28
IUPAC Name1-[bis(4-fluorophenyl)methyl]-4-(6-ethoxy-7-methyl-4-propan-2-ylcyclohepta-1,3,5-trien-1-yl)piperazine
SMILESCCOC1=CC(C(C)C)=CC=C(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1C
InChIInChI=1S/C30H36F2N2O/c1-5-35-29-20-25(21(2)3)10-15-28(22(29)4)33-16-18-34(19-17-33)30(23-6-11-26(31)12-7-23)24-8-13-27(32)14-9-24/h6-15,20-22,30H,5,16-19H2,1-4H3
InChIKeyHKZFVZGLBIRONJ-UHFFFAOYSA-N
XLogP6.71
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-fluorophenyl)methyl]-4-(6-ethoxy-7-methyl-4-propan-2-ylcyclohepta-1,3,5-trien-1-yl)piperazine?
The IUPAC name of 1-[bis(4-fluorophenyl)methyl]-4-(6-ethoxy-7-methyl-4-propan-2-ylcyclohepta-1,3,5-trien-1-yl)piperazine (CID 57065225) is 1-[bis(4-fluorophenyl)methyl]-4-(6-ethoxy-7-methyl-4-propan-2-ylcyclohepta-1,3,5-trien-1-yl)piperazine.
What is the SMILES notation for 1-[bis(4-fluorophenyl)methyl]-4-(6-ethoxy-7-methyl-4-propan-2-ylcyclohepta-1,3,5-trien-1-yl)piperazine?
The canonical SMILES for 1-[bis(4-fluorophenyl)methyl]-4-(6-ethoxy-7-methyl-4-propan-2-ylcyclohepta-1,3,5-trien-1-yl)piperazine is CCOC1=CC(C(C)C)=CC=C(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1C.
What is the InChIKey of 1-[bis(4-fluorophenyl)methyl]-4-(6-ethoxy-7-methyl-4-propan-2-ylcyclohepta-1,3,5-trien-1-yl)piperazine?
The InChIKey is HKZFVZGLBIRONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N2O/c1-5-35-29-20-25(21(2)3)10-15-28(22(29)4)33-16-18-34(19-17-33)30(23-6-11-26(31)12-7-23)24-8-13-27(32)14-9-24/h6-15,20-22,30H,5,16-19H2,1-4H3.
What are the key properties of 1-[bis(4-fluorophenyl)methyl]-4-(6-ethoxy-7-methyl-4-propan-2-ylcyclohepta-1,3,5-trien-1-yl)piperazine?
1-[bis(4-fluorophenyl)methyl]-4-(6-ethoxy-7-methyl-4-propan-2-ylcyclohepta-1,3,5-trien-1-yl)piperazine has a molecular weight of 478.63 g/mol, XLogP of 6.71, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-fluorophenyl)methyl]-4-(6-ethoxy-7-methyl-4-propan-2-ylcyclohepta-1,3,5-trien-1-yl)piperazine is sourced from PubChem (CID 57065225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).