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

C30H37F2N3O — CID 3072702

IUPAC1-(benzylamino)-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]propan-2-ol
SMILESOC(CNCc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C30H37F2N3O/c31-27-12-8-25(9-13-27)30(26-10-14-28(32)15-11-26)7-4-16-34-17-19-35(20-18-34)23-29(36)22-33-21-24-5-2-1-3-6-24/h1-3,5-6,8-15,29-30,33,36H,4,7,16-23H2
InChIKeyLWPSLBQTDYKNEJ-UHFFFAOYSA-N
MW493.64 g/mol
LogP4.65
Rot. Bonds12

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

1-(benzylamino)-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]propan-2-ol (PubChem CID 3072702) has the molecular formula C30H37F2N3O and a molecular weight of 493.64 g/mol. Its IUPAC name is 1-(benzylamino)-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(benzylamino)-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]propan-2-ol
PubChem CID3072702
Molecular FormulaC30H37F2N3O
Molecular Weight493.64 g/mol
Exact Mass493.29
IUPAC Name1-(benzylamino)-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]propan-2-ol
SMILESOC(CNCc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C30H37F2N3O/c31-27-12-8-25(9-13-27)30(26-10-14-28(32)15-11-26)7-4-16-34-17-19-35(20-18-34)23-29(36)22-33-21-24-5-2-1-3-6-24/h1-3,5-6,8-15,29-30,33,36H,4,7,16-23H2
InChIKeyLWPSLBQTDYKNEJ-UHFFFAOYSA-N
XLogP4.65
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.64
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(benzylamino)-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-(benzylamino)-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]propan-2-ol (CID 3072702) is 1-(benzylamino)-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(benzylamino)-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-(benzylamino)-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]propan-2-ol is OC(CNCc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-(benzylamino)-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]propan-2-ol?
The InChIKey is LWPSLBQTDYKNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N3O/c31-27-12-8-25(9-13-27)30(26-10-14-28(32)15-11-26)7-4-16-34-17-19-35(20-18-34)23-29(36)22-33-21-24-5-2-1-3-6-24/h1-3,5-6,8-15,29-30,33,36H,4,7,16-23H2.
What are the key properties of 1-(benzylamino)-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]propan-2-ol?
1-(benzylamino)-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]propan-2-ol has a molecular weight of 493.64 g/mol, XLogP of 4.65, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylamino)-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 3072702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).