[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-(4-fluorophenyl)methanone

C27H27F3N2O2S — CID 142590720

IUPAC[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCC(NCCS(=O)C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H27F3N2O2S/c28-22-7-1-19(2-8-22)26(20-3-9-23(29)10-4-20)35(34)18-15-31-25-13-16-32(17-14-25)27(33)21-5-11-24(30)12-6-21/h1-12,25-26,31H,13-18H2
InChIKeyASMWBPNCBDZFBV-UHFFFAOYSA-N
MW500.59 g/mol
LogP4.84
Rot. Bonds8

About [4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-(4-fluorophenyl)methanone

[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-(4-fluorophenyl)methanone (PubChem CID 142590720) has the molecular formula C27H27F3N2O2S and a molecular weight of 500.59 g/mol. Its IUPAC name is [4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-(4-fluorophenyl)methanone
PubChem CID142590720
Molecular FormulaC27H27F3N2O2S
Molecular Weight500.59 g/mol
Exact Mass500.17
IUPAC Name[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCC(NCCS(=O)C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H27F3N2O2S/c28-22-7-1-19(2-8-22)26(20-3-9-23(29)10-4-20)35(34)18-15-31-25-13-16-32(17-14-25)27(33)21-5-11-24(30)12-6-21/h1-12,25-26,31H,13-18H2
InChIKeyASMWBPNCBDZFBV-UHFFFAOYSA-N
XLogP4.84
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.59
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-(4-fluorophenyl)methanone (CID 142590720) is [4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)N1CCC(NCCS(=O)C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of [4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is ASMWBPNCBDZFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O2S/c28-22-7-1-19(2-8-22)26(20-3-9-23(29)10-4-20)35(34)18-15-31-25-13-16-32(17-14-25)27(33)21-5-11-24(30)12-6-21/h1-12,25-26,31H,13-18H2.
What are the key properties of [4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-(4-fluorophenyl)methanone?
[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 500.59 g/mol, XLogP of 4.84, 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)methylsulfinyl]ethylamino]piperidin-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 142590720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).