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

C35H39F2N3O — CID 3072764

IUPAC1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(N-phenylanilino)propan-2-ol
SMILESOC(CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)CN(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H39F2N3O/c36-30-17-13-28(14-18-30)35(29-15-19-31(37)20-16-29)12-7-21-38-22-24-39(25-23-38)26-34(41)27-40(32-8-3-1-4-9-32)33-10-5-2-6-11-33/h1-6,8-11,13-20,34-35,41H,7,12,21-27H2
InChIKeyUFHNVHBLHIJXON-UHFFFAOYSA-N
MW555.71 g/mol
LogP6.69
Rot. Bonds12

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

1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(N-phenylanilino)propan-2-ol (PubChem CID 3072764) has the molecular formula C35H39F2N3O and a molecular weight of 555.71 g/mol. Its IUPAC name is 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(N-phenylanilino)propan-2-ol.

Molecular Properties

Compound Name1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(N-phenylanilino)propan-2-ol
PubChem CID3072764
Molecular FormulaC35H39F2N3O
Molecular Weight555.71 g/mol
Exact Mass555.31
IUPAC Name1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(N-phenylanilino)propan-2-ol
SMILESOC(CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)CN(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H39F2N3O/c36-30-17-13-28(14-18-30)35(29-15-19-31(37)20-16-29)12-7-21-38-22-24-39(25-23-38)26-34(41)27-40(32-8-3-1-4-9-32)33-10-5-2-6-11-33/h1-6,8-11,13-20,34-35,41H,7,12,21-27H2
InChIKeyUFHNVHBLHIJXON-UHFFFAOYSA-N
XLogP6.69
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.71
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(N-phenylanilino)propan-2-ol?
The IUPAC name of 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(N-phenylanilino)propan-2-ol (CID 3072764) is 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(N-phenylanilino)propan-2-ol.
What is the SMILES notation for 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(N-phenylanilino)propan-2-ol?
The canonical SMILES for 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(N-phenylanilino)propan-2-ol is OC(CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)CN(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(N-phenylanilino)propan-2-ol?
The InChIKey is UFHNVHBLHIJXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F2N3O/c36-30-17-13-28(14-18-30)35(29-15-19-31(37)20-16-29)12-7-21-38-22-24-39(25-23-38)26-34(41)27-40(32-8-3-1-4-9-32)33-10-5-2-6-11-33/h1-6,8-11,13-20,34-35,41H,7,12,21-27H2.
What are the key properties of 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(N-phenylanilino)propan-2-ol?
1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(N-phenylanilino)propan-2-ol has a molecular weight of 555.71 g/mol, XLogP of 6.69, 12 rotatable bonds, 1 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-(N-phenylanilino)propan-2-ol is sourced from PubChem (CID 3072764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).