[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-phenylmethanone

C27H28F2N2OS — CID 142590702

IUPAC[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H28F2N2OS/c28-23-10-6-20(7-11-23)26(21-8-12-24(29)13-9-21)33-19-16-30-25-14-17-31(18-15-25)27(32)22-4-2-1-3-5-22/h1-13,25-26,30H,14-19H2
InChIKeyGRDOSKIKNBNPPI-UHFFFAOYSA-N
MW466.60 g/mol
LogP5.68
Rot. Bonds8

About [4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-phenylmethanone

[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-phenylmethanone (PubChem CID 142590702) has the molecular formula C27H28F2N2OS and a molecular weight of 466.60 g/mol. Its IUPAC name is [4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-phenylmethanone
PubChem CID142590702
Molecular FormulaC27H28F2N2OS
Molecular Weight466.60 g/mol
Exact Mass466.19
IUPAC Name[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H28F2N2OS/c28-23-10-6-20(7-11-23)26(21-8-12-24(29)13-9-21)33-19-16-30-25-14-17-31(18-15-25)27(32)22-4-2-1-3-5-22/h1-13,25-26,30H,14-19H2
InChIKeyGRDOSKIKNBNPPI-UHFFFAOYSA-N
XLogP5.68
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.60
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-phenylmethanone?
The IUPAC name of [4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-phenylmethanone (CID 142590702) is [4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of [4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-phenylmethanone?
The InChIKey is GRDOSKIKNBNPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N2OS/c28-23-10-6-20(7-11-23)26(21-8-12-24(29)13-9-21)33-19-16-30-25-14-17-31(18-15-25)27(32)22-4-2-1-3-5-22/h1-13,25-26,30H,14-19H2.
What are the key properties of [4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-phenylmethanone?
[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-phenylmethanone has a molecular weight of 466.60 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 142590702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).