1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2-phenylethylamino)propan-2-ol

C31H39F2N3O — CID 3072703

IUPAC1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2-phenylethylamino)propan-2-ol
SMILESOC(CNCCc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C31H39F2N3O/c32-28-12-8-26(9-13-28)31(27-10-14-29(33)15-11-27)7-4-18-35-19-21-36(22-20-35)24-30(37)23-34-17-16-25-5-2-1-3-6-25/h1-3,5-6,8-15,30-31,34,37H,4,7,16-24H2
InChIKeyJBBFXPPYJQTTCO-UHFFFAOYSA-N
MW507.67 g/mol
LogP4.69
Rot. Bonds13

About 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2-phenylethylamino)propan-2-ol

1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2-phenylethylamino)propan-2-ol (PubChem CID 3072703) has the molecular formula C31H39F2N3O and a molecular weight of 507.67 g/mol. Its IUPAC name is 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2-phenylethylamino)propan-2-ol.

Molecular Properties

Compound Name1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2-phenylethylamino)propan-2-ol
PubChem CID3072703
Molecular FormulaC31H39F2N3O
Molecular Weight507.67 g/mol
Exact Mass507.31
IUPAC Name1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2-phenylethylamino)propan-2-ol
SMILESOC(CNCCc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C31H39F2N3O/c32-28-12-8-26(9-13-28)31(27-10-14-29(33)15-11-27)7-4-18-35-19-21-36(22-20-35)24-30(37)23-34-17-16-25-5-2-1-3-6-25/h1-3,5-6,8-15,30-31,34,37H,4,7,16-24H2
InChIKeyJBBFXPPYJQTTCO-UHFFFAOYSA-N
XLogP4.69
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.67
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2-phenylethylamino)propan-2-ol?
The IUPAC name of 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2-phenylethylamino)propan-2-ol (CID 3072703) is 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2-phenylethylamino)propan-2-ol.
What is the SMILES notation for 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2-phenylethylamino)propan-2-ol?
The canonical SMILES for 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2-phenylethylamino)propan-2-ol is OC(CNCCc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2-phenylethylamino)propan-2-ol?
The InChIKey is JBBFXPPYJQTTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F2N3O/c32-28-12-8-26(9-13-28)31(27-10-14-29(33)15-11-27)7-4-18-35-19-21-36(22-20-35)24-30(37)23-34-17-16-25-5-2-1-3-6-25/h1-3,5-6,8-15,30-31,34,37H,4,7,16-24H2.
What are the key properties of 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2-phenylethylamino)propan-2-ol?
1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2-phenylethylamino)propan-2-ol has a molecular weight of 507.67 g/mol, XLogP of 4.69, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2-phenylethylamino)propan-2-ol is sourced from PubChem (CID 3072703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).