1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-2,2-dimethylpropan-1-one

C25H32F2N2OS — CID 142590728

IUPAC1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H32F2N2OS/c1-25(2,3)24(30)29-15-12-22(13-16-29)28-14-17-31-23(18-4-8-20(26)9-5-18)19-6-10-21(27)11-7-19/h4-11,22-23,28H,12-17H2,1-3H3
InChIKeyJJISSBKYYCWHFH-UHFFFAOYSA-N
MW446.61 g/mol
LogP5.41
Rot. Bonds7

About 1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-2,2-dimethylpropan-1-one

1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 142590728) has the molecular formula C25H32F2N2OS and a molecular weight of 446.61 g/mol. Its IUPAC name is 1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID142590728
Molecular FormulaC25H32F2N2OS
Molecular Weight446.61 g/mol
Exact Mass446.22
IUPAC Name1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H32F2N2OS/c1-25(2,3)24(30)29-15-12-22(13-16-29)28-14-17-31-23(18-4-8-20(26)9-5-18)19-6-10-21(27)11-7-19/h4-11,22-23,28H,12-17H2,1-3H3
InChIKeyJJISSBKYYCWHFH-UHFFFAOYSA-N
XLogP5.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.61
LogP ≤ 55.41
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 1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-2,2-dimethylpropan-1-one (CID 142590728) is 1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is JJISSBKYYCWHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N2OS/c1-25(2,3)24(30)29-15-12-22(13-16-29)28-14-17-31-23(18-4-8-20(26)9-5-18)19-6-10-21(27)11-7-19/h4-11,22-23,28H,12-17H2,1-3H3.
What are the key properties of 1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 446.61 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 142590728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).