1-[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-3-phenylpropan-2-ol

C29H34F2N2O2S — CID 142590761

IUPAC1-[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-3-phenylpropan-2-ol
SMILESO=S(CCNC1CCN(CC(O)Cc2ccccc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C29H34F2N2O2S/c30-25-10-6-23(7-11-25)29(24-8-12-26(31)13-9-24)36(35)19-16-32-27-14-17-33(18-15-27)21-28(34)20-22-4-2-1-3-5-22/h1-13,27-29,32,34H,14-21H2
InChIKeyRCFWZPSHZMCPLU-UHFFFAOYSA-N
MW512.67 g/mol
LogP4.46
Rot. Bonds11

About 1-[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-3-phenylpropan-2-ol

1-[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-3-phenylpropan-2-ol (PubChem CID 142590761) has the molecular formula C29H34F2N2O2S and a molecular weight of 512.67 g/mol. Its IUPAC name is 1-[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-3-phenylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-3-phenylpropan-2-ol
PubChem CID142590761
Molecular FormulaC29H34F2N2O2S
Molecular Weight512.67 g/mol
Exact Mass512.23
IUPAC Name1-[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-3-phenylpropan-2-ol
SMILESO=S(CCNC1CCN(CC(O)Cc2ccccc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C29H34F2N2O2S/c30-25-10-6-23(7-11-25)29(24-8-12-26(31)13-9-24)36(35)19-16-32-27-14-17-33(18-15-27)21-28(34)20-22-4-2-1-3-5-22/h1-13,27-29,32,34H,14-21H2
InChIKeyRCFWZPSHZMCPLU-UHFFFAOYSA-N
XLogP4.46
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.67
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-3-phenylpropan-2-ol?
The IUPAC name of 1-[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-3-phenylpropan-2-ol (CID 142590761) is 1-[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-3-phenylpropan-2-ol.
What is the SMILES notation for 1-[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-3-phenylpropan-2-ol?
The canonical SMILES for 1-[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-3-phenylpropan-2-ol is O=S(CCNC1CCN(CC(O)Cc2ccccc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 1-[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-3-phenylpropan-2-ol?
The InChIKey is RCFWZPSHZMCPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N2O2S/c30-25-10-6-23(7-11-25)29(24-8-12-26(31)13-9-24)36(35)19-16-32-27-14-17-33(18-15-27)21-28(34)20-22-4-2-1-3-5-22/h1-13,27-29,32,34H,14-21H2.
What are the key properties of 1-[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-3-phenylpropan-2-ol?
1-[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-3-phenylpropan-2-ol has a molecular weight of 512.67 g/mol, XLogP of 4.46, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-3-phenylpropan-2-ol is sourced from PubChem (CID 142590761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).