2-[bis(4-fluorophenyl)methyl]-1-quinolin-8-ylsulfonylpiperidin-4-one

C27H22F2N2O3S — CID 91602279

IUPAC2-[bis(4-fluorophenyl)methyl]-1-quinolin-8-ylsulfonylpiperidin-4-one
SMILESO=C1CCN(S(=O)(=O)c2cccc3cccnc23)C(C(c2ccc(F)cc2)c2ccc(F)cc2)C1
InChIInChI=1S/C27H22F2N2O3S/c28-21-10-6-18(7-11-21)26(19-8-12-22(29)13-9-19)24-17-23(32)14-16-31(24)35(33,34)25-5-1-3-20-4-2-15-30-27(20)25/h1-13,15,24,26H,14,16-17H2
InChIKeyFWSPCLJIWUXENI-UHFFFAOYSA-N
MW492.55 g/mol
LogP5.07
Rot. Bonds5

About 2-[bis(4-fluorophenyl)methyl]-1-quinolin-8-ylsulfonylpiperidin-4-one

2-[bis(4-fluorophenyl)methyl]-1-quinolin-8-ylsulfonylpiperidin-4-one (PubChem CID 91602279) has the molecular formula C27H22F2N2O3S and a molecular weight of 492.55 g/mol. Its IUPAC name is 2-[bis(4-fluorophenyl)methyl]-1-quinolin-8-ylsulfonylpiperidin-4-one.

Molecular Properties

Compound Name2-[bis(4-fluorophenyl)methyl]-1-quinolin-8-ylsulfonylpiperidin-4-one
PubChem CID91602279
Molecular FormulaC27H22F2N2O3S
Molecular Weight492.55 g/mol
Exact Mass492.13
IUPAC Name2-[bis(4-fluorophenyl)methyl]-1-quinolin-8-ylsulfonylpiperidin-4-one
SMILESO=C1CCN(S(=O)(=O)c2cccc3cccnc23)C(C(c2ccc(F)cc2)c2ccc(F)cc2)C1
InChIInChI=1S/C27H22F2N2O3S/c28-21-10-6-18(7-11-21)26(19-8-12-22(29)13-9-19)24-17-23(32)14-16-31(24)35(33,34)25-5-1-3-20-4-2-15-30-27(20)25/h1-13,15,24,26H,14,16-17H2
InChIKeyFWSPCLJIWUXENI-UHFFFAOYSA-N
XLogP5.07
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.55
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(4-fluorophenyl)methyl]-1-quinolin-8-ylsulfonylpiperidin-4-one?
The IUPAC name of 2-[bis(4-fluorophenyl)methyl]-1-quinolin-8-ylsulfonylpiperidin-4-one (CID 91602279) is 2-[bis(4-fluorophenyl)methyl]-1-quinolin-8-ylsulfonylpiperidin-4-one.
What is the SMILES notation for 2-[bis(4-fluorophenyl)methyl]-1-quinolin-8-ylsulfonylpiperidin-4-one?
The canonical SMILES for 2-[bis(4-fluorophenyl)methyl]-1-quinolin-8-ylsulfonylpiperidin-4-one is O=C1CCN(S(=O)(=O)c2cccc3cccnc23)C(C(c2ccc(F)cc2)c2ccc(F)cc2)C1.
What is the InChIKey of 2-[bis(4-fluorophenyl)methyl]-1-quinolin-8-ylsulfonylpiperidin-4-one?
The InChIKey is FWSPCLJIWUXENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N2O3S/c28-21-10-6-18(7-11-21)26(19-8-12-22(29)13-9-19)24-17-23(32)14-16-31(24)35(33,34)25-5-1-3-20-4-2-15-30-27(20)25/h1-13,15,24,26H,14,16-17H2.
What are the key properties of 2-[bis(4-fluorophenyl)methyl]-1-quinolin-8-ylsulfonylpiperidin-4-one?
2-[bis(4-fluorophenyl)methyl]-1-quinolin-8-ylsulfonylpiperidin-4-one has a molecular weight of 492.55 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(4-fluorophenyl)methyl]-1-quinolin-8-ylsulfonylpiperidin-4-one is sourced from PubChem (CID 91602279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).