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

C32H40F2N2OS — CID 3072758

IUPAC1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(3-phenylpropylsulfanyl)propan-2-ol
SMILESOC(CSCCCc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C32H40F2N2OS/c33-29-14-10-27(11-15-29)32(28-12-16-30(34)17-13-28)9-4-18-35-19-21-36(22-20-35)24-31(37)25-38-23-5-8-26-6-2-1-3-7-26/h1-3,6-7,10-17,31-32,37H,4-5,8-9,18-25H2
InChIKeyLQWSAZMHPWNXAG-UHFFFAOYSA-N
MW538.75 g/mol
LogP6.22
Rot. Bonds14

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

1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(3-phenylpropylsulfanyl)propan-2-ol (PubChem CID 3072758) has the molecular formula C32H40F2N2OS and a molecular weight of 538.75 g/mol. Its IUPAC name is 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(3-phenylpropylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(3-phenylpropylsulfanyl)propan-2-ol
PubChem CID3072758
Molecular FormulaC32H40F2N2OS
Molecular Weight538.75 g/mol
Exact Mass538.28
IUPAC Name1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(3-phenylpropylsulfanyl)propan-2-ol
SMILESOC(CSCCCc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C32H40F2N2OS/c33-29-14-10-27(11-15-29)32(28-12-16-30(34)17-13-28)9-4-18-35-19-21-36(22-20-35)24-31(37)25-38-23-5-8-26-6-2-1-3-7-26/h1-3,6-7,10-17,31-32,37H,4-5,8-9,18-25H2
InChIKeyLQWSAZMHPWNXAG-UHFFFAOYSA-N
XLogP6.22
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.75
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(3-phenylpropylsulfanyl)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol
CID 3072712
1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2-methoxyphenyl)sulfanylpropan-2-ol;dihydrochloride
CID 3072729
1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-2-ol
CID 3072724
1-(N-benzylanilino)-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]propan-2-ol
CID 3072766
1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(3-methoxyphenyl)sulfanylpropan-2-ol
CID 3072736
2-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-hydroxypropoxy]benzonitrile
CID 14574910
2-[1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-yl]oxyacetic acid
CID 3072774
(1S)-1-phenyl-2-[4-(3-phenylpropyl)piperazin-1-yl]ethanol
CID 95308586
5-[4,4-bis(4-fluorophenyl)butyl]-1,2,5-triazepane;dihydrochloride
CID 21277222
1-[4,4-bis(4-fluorophenyl)butyl]-4-(pyridin-2-ylmethyl)piperazine
CID 25164681
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;sulfuric acid
CID 10239703
2-phenylethyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate
CID 22923300

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(3-phenylpropylsulfanyl)propan-2-ol?
The IUPAC name of 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(3-phenylpropylsulfanyl)propan-2-ol (CID 3072758) is 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(3-phenylpropylsulfanyl)propan-2-ol.
What is the SMILES notation for 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(3-phenylpropylsulfanyl)propan-2-ol?
The canonical SMILES for 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(3-phenylpropylsulfanyl)propan-2-ol is OC(CSCCCc1ccccc1)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-(3-phenylpropylsulfanyl)propan-2-ol?
The InChIKey is LQWSAZMHPWNXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F2N2OS/c33-29-14-10-27(11-15-29)32(28-12-16-30(34)17-13-28)9-4-18-35-19-21-36(22-20-35)24-31(37)25-38-23-5-8-26-6-2-1-3-7-26/h1-3,6-7,10-17,31-32,37H,4-5,8-9,18-25H2.
What are the key properties of 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(3-phenylpropylsulfanyl)propan-2-ol?
1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(3-phenylpropylsulfanyl)propan-2-ol has a molecular weight of 538.75 g/mol, XLogP of 6.22, 14 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-(3-phenylpropylsulfanyl)propan-2-ol is sourced from PubChem (CID 3072758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).