1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-3,3-dimethylbutan-1-one

C26H34F2N2OS — CID 155769429

IUPAC1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C26H34F2N2OS/c1-26(2,3)18-24(31)30-15-12-23(13-16-30)29-14-17-32-25(19-4-8-21(27)9-5-19)20-6-10-22(28)11-7-20/h4-11,23,25,29H,12-18H2,1-3H3
InChIKeyFAJBIDTXZAUSOU-UHFFFAOYSA-N
MW460.63 g/mol
LogP5.80
Rot. Bonds8

About 1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-3,3-dimethylbutan-1-one

1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 155769429) has the molecular formula C26H34F2N2OS and a molecular weight of 460.63 g/mol. Its IUPAC name is 1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID155769429
Molecular FormulaC26H34F2N2OS
Molecular Weight460.63 g/mol
Exact Mass460.24
IUPAC Name1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C26H34F2N2OS/c1-26(2,3)18-24(31)30-15-12-23(13-16-30)29-14-17-32-25(19-4-8-21(27)9-5-19)20-6-10-22(28)11-7-20/h4-11,23,25,29H,12-18H2,1-3H3
InChIKeyFAJBIDTXZAUSOU-UHFFFAOYSA-N
XLogP5.80
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.63
LogP ≤ 55.80
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]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-3,3-dimethylbutan-1-one (CID 155769429) is 1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=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]-3,3-dimethylbutan-1-one?
The InChIKey is FAJBIDTXZAUSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2N2OS/c1-26(2,3)18-24(31)30-15-12-23(13-16-30)29-14-17-32-25(19-4-8-21(27)9-5-19)20-6-10-22(28)11-7-20/h4-11,23,25,29H,12-18H2,1-3H3.
What are the key properties of 1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-3,3-dimethylbutan-1-one?
1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 460.63 g/mol, XLogP of 5.80, 8 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]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 155769429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).