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

C29H34F2N2OS — CID 3072712

IUPAC(2R)-1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol
SMILESO[C@@H](CSc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C29H34F2N2OS/c30-25-12-8-23(9-13-25)29(24-10-14-26(31)15-11-24)7-4-16-32-17-19-33(20-18-32)21-27(34)22-35-28-5-2-1-3-6-28/h1-3,5-6,8-15,27,29,34H,4,7,16-22H2/t27-/m1/s1
InChIKeyKMONIWZOMQQSPR-HHHXNRCGSA-N
MW496.67 g/mol
LogP5.65
Rot. Bonds11

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

(2R)-1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol (PubChem CID 3072712) has the molecular formula C29H34F2N2OS and a molecular weight of 496.67 g/mol. Its IUPAC name is (2R)-1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol
PubChem CID3072712
Molecular FormulaC29H34F2N2OS
Molecular Weight496.67 g/mol
Exact Mass496.24
IUPAC Name(2R)-1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol
SMILESO[C@@H](CSc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C29H34F2N2OS/c30-25-12-8-23(9-13-25)29(24-10-14-26(31)15-11-24)7-4-16-32-17-19-33(20-18-32)21-27(34)22-35-28-5-2-1-3-6-28/h1-3,5-6,8-15,27,29,34H,4,7,16-22H2/t27-/m1/s1
InChIKeyKMONIWZOMQQSPR-HHHXNRCGSA-N
XLogP5.65
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.67
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-2-ol
CID 3072724
1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(3-methoxyphenyl)sulfanylpropan-2-ol
CID 3072736
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-(3-phenylpropylsulfanyl)propan-2-ol
CID 3072758
2-[1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-yl]oxyacetic acid
CID 3072774
1-(N-benzylanilino)-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]propan-2-ol
CID 3072766
2-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-hydroxypropoxy]benzonitrile
CID 14574910
(2S)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-phenylsulfanylpropan-2-ol
CID 92856413
5-[4,4-bis(4-fluorophenyl)butyl]-1,2,5-triazepane;dihydrochloride
CID 21277222
1-[4,4-bis(4-fluorophenyl)butyl]-4-phenylsulfanyl-3,6-dihydro-2H-pyridine
CID 22757218
1-[4,4-bis(4-fluorophenyl)butyl]-4-(pyridin-2-ylmethyl)piperazine
CID 25164681
4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]benzoic acid
CID 22180536

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol?
The IUPAC name of (2R)-1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol (CID 3072712) is (2R)-1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol.
What is the SMILES notation for (2R)-1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol?
The canonical SMILES for (2R)-1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol is O[C@@H](CSc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of (2R)-1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol?
The InChIKey is KMONIWZOMQQSPR-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H34F2N2OS/c30-25-12-8-23(9-13-25)29(24-10-14-26(31)15-11-24)7-4-16-32-17-19-33(20-18-32)21-27(34)22-35-28-5-2-1-3-6-28/h1-3,5-6,8-15,27,29,34H,4,7,16-22H2/t27-/m1/s1.
What are the key properties of (2R)-1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol?
(2R)-1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol has a molecular weight of 496.67 g/mol, XLogP of 5.65, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol is sourced from PubChem (CID 3072712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).