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

C29H34F2N2OS — CID 142590710

IUPAC1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-3-phenylpropan-2-ol
SMILESOC(Cc1ccccc1)CN1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C29H34F2N2OS/c30-25-10-6-23(7-11-25)29(24-8-12-26(31)13-9-24)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
InChIKeyLEPYGHSZGURSOB-UHFFFAOYSA-N
MW496.67 g/mol
LogP5.45
Rot. Bonds11

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

1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-3-phenylpropan-2-ol (PubChem CID 142590710) has the molecular formula C29H34F2N2OS and a molecular weight of 496.67 g/mol. Its IUPAC name is 1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-3-phenylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-3-phenylpropan-2-ol
PubChem CID142590710
Molecular FormulaC29H34F2N2OS
Molecular Weight496.67 g/mol
Exact Mass496.24
IUPAC Name1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-3-phenylpropan-2-ol
SMILESOC(Cc1ccccc1)CN1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C29H34F2N2OS/c30-25-10-6-23(7-11-25)29(24-8-12-26(31)13-9-24)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
InChIKeyLEPYGHSZGURSOB-UHFFFAOYSA-N
XLogP5.45
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.67
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-3-phenylpropan-2-ol?
The IUPAC name of 1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-3-phenylpropan-2-ol (CID 142590710) is 1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-3-phenylpropan-2-ol.
What is the SMILES notation for 1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-3-phenylpropan-2-ol?
The canonical SMILES for 1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-3-phenylpropan-2-ol is OC(Cc1ccccc1)CN1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-3-phenylpropan-2-ol?
The InChIKey is LEPYGHSZGURSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N2OS/c30-25-10-6-23(7-11-25)29(24-8-12-26(31)13-9-24)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)methylsulfanyl]ethylamino]piperidin-1-yl]-3-phenylpropan-2-ol?
1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-3-phenylpropan-2-ol has a molecular weight of 496.67 g/mol, XLogP of 5.45, 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)methylsulfanyl]ethylamino]piperidin-1-yl]-3-phenylpropan-2-ol is sourced from PubChem (CID 142590710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).