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

C27H26F4N2O2S — CID 162664658

IUPAC[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-(2,4-difluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1F)N1CCC(NCCS(=O)C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H26F4N2O2S/c28-20-5-1-18(2-6-20)26(19-3-7-21(29)8-4-19)36(35)16-13-32-23-11-14-33(15-12-23)27(34)24-10-9-22(30)17-25(24)31/h1-10,17,23,26,32H,11-16H2
InChIKeyBSHVLQPMCXLMLG-UHFFFAOYSA-N
MW518.58 g/mol
LogP4.98
Rot. Bonds8

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

[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-(2,4-difluorophenyl)methanone (PubChem CID 162664658) has the molecular formula C27H26F4N2O2S and a molecular weight of 518.58 g/mol. Its IUPAC name is [4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-(2,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-(2,4-difluorophenyl)methanone
PubChem CID162664658
Molecular FormulaC27H26F4N2O2S
Molecular Weight518.58 g/mol
Exact Mass518.17
IUPAC Name[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-(2,4-difluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1F)N1CCC(NCCS(=O)C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H26F4N2O2S/c28-20-5-1-18(2-6-20)26(19-3-7-21(29)8-4-19)36(35)16-13-32-23-11-14-33(15-12-23)27(34)24-10-9-22(30)17-25(24)31/h1-10,17,23,26,32H,11-16H2
InChIKeyBSHVLQPMCXLMLG-UHFFFAOYSA-N
XLogP4.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.58
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-(2,4-difluorophenyl)methanone with MolForge

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Related Compounds

Piperidine Derivative 3m
CID 14096766
4-fluoro-N-[[(2S)-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]benzamide
CID 56683775
N-[1-(4-benzoylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 4963699
4-Fluoro-N-[1-(4-fluoro-benzenesulfonyl)-piperidin-4-yl]-benzamide
CID 9821220
[4-[2-[Bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 142590701
[4-[2-[Bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-phenylmethanone
CID 142590702
[4-[2-[Bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-phenylmethanone
CID 142590712
[4-[2-[Bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 142590720
N-(2-benzylsulfanylethyl)-4-fluorobenzamide
CID 2284450
N-benzhydryl-4-(difluoromethylsulfonyl)benzamide
CID 2713421
2-(phenylcarbonylthio)-N-(phenylethyl)acetamide
CID 2856847
4-Fluoro-N-[1-(3-fluoro-benzenesulfonyl)-piperidin-4-yl]-benzamide
CID 3218816

Frequently Asked Questions

What is the IUPAC name of [4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-(2,4-difluorophenyl)methanone?
The IUPAC name of [4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-(2,4-difluorophenyl)methanone (CID 162664658) is [4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-(2,4-difluorophenyl)methanone.
What is the SMILES notation for [4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-(2,4-difluorophenyl)methanone?
The canonical SMILES for [4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-(2,4-difluorophenyl)methanone is O=C(c1ccc(F)cc1F)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]-(2,4-difluorophenyl)methanone?
The InChIKey is BSHVLQPMCXLMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N2O2S/c28-20-5-1-18(2-6-20)26(19-3-7-21(29)8-4-19)36(35)16-13-32-23-11-14-33(15-12-23)27(34)24-10-9-22(30)17-25(24)31/h1-10,17,23,26,32H,11-16H2.
What are the key properties of [4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-(2,4-difluorophenyl)methanone?
[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-(2,4-difluorophenyl)methanone has a molecular weight of 518.58 g/mol, XLogP of 4.98, 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]-(2,4-difluorophenyl)methanone is sourced from PubChem (CID 162664658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).