2-(4-fluorophenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone;1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

C35H48F4N2O6S2 — CID 123900136

IUPAC2-(4-fluorophenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone;1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESCC(C)S(=O)(=O)CC1CCN(C(=O)Cc2ccc(C(F)(F)F)cc2)CC1.CC(C)S(=O)(=O)CC1CCN(C(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C18H24F3NO3S.C17H24FNO3S/c1-13(2)26(24,25)12-15-7-9-22(10-8-15)17(23)11-14-3-5-16(6-4-14)18(19,20)21;1-13(2)23(21,22)12-15-7-9-19(10-8-15)17(20)11-14-3-5-16(18)6-4-14/h3-6,13,15H,7-12H2,1-2H3;3-6,13,15H,7-12H2,1-2H3
InChIKeySNFDPRBUWGCTBU-UHFFFAOYSA-N
MW732.90 g/mol
LogP5.74
Rot. Bonds10

About 2-(4-fluorophenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone;1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

2-(4-fluorophenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone;1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 123900136) has the molecular formula C35H48F4N2O6S2 and a molecular weight of 732.90 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone;1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone;1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID123900136
Molecular FormulaC35H48F4N2O6S2
Molecular Weight732.90 g/mol
Exact Mass732.29
IUPAC Name2-(4-fluorophenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone;1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESCC(C)S(=O)(=O)CC1CCN(C(=O)Cc2ccc(C(F)(F)F)cc2)CC1.CC(C)S(=O)(=O)CC1CCN(C(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C18H24F3NO3S.C17H24FNO3S/c1-13(2)26(24,25)12-15-7-9-22(10-8-15)17(23)11-14-3-5-16(6-4-14)18(19,20)21;1-13(2)23(21,22)12-15-7-9-19(10-8-15)17(20)11-14-3-5-16(18)6-4-14/h3-6,13,15H,7-12H2,1-2H3;3-6,13,15H,7-12H2,1-2H3
InChIKeySNFDPRBUWGCTBU-UHFFFAOYSA-N
XLogP5.74
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.90
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(4-fluorophenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone;1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone with MolForge

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Related Compounds

Azd-5672
CID 16007088
n-(1-{(3r)-3-(3,5-Difluorophenyl)-3-[1-(methylsulfonyl)piperidin-4-yl]propyl}piperidin-4-yl)-n-ethyl-2-[4-(methylsulfonyl)phenyl]acetamide
CID 11614352
(R)-N-(1-(3-(3,4-difluorophenyl)-3-(4-(methylsulfonyl)phenyl)propyl)piperidin-4-yl)-N-ethyl-2-(4-(methylsulfonyl)phenyl)acetamide
CID 16073663
N-ethyl-2-(4-methylsulfonylphenyl)-N-[1-[(3R)-3-phenyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]propyl]piperidin-4-yl]acetamide
CID 57396950
N-ethyl-N-[1-[(3R)-3-(3-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide
CID 57403932
N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylcyclohexyl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
CID 71451877
N-ethyl-N-[1-[3-(1-ethylsulfonyl-4-piperidyl)-3-phenyl-propyl]-4-piperidyl]-2-(4-methylsulfonylphenyl)acetamide
CID 3011734
(R)-N-ethyl-2-(4-(methylsulfonyl)phenyl)-N-(1-(3-(4-(methylsulfonyl)phenyl)-3-(3,4,5-trifluorophenyl)propyl)piperidin-4-yl)acetamide
CID 16073666
(R)-N-(1-(3-(2,3-difluorophenyl)-3-(4-(methylsulfonyl)phenyl)propyl)piperidin-4-yl)-N-ethyl-2-(4-(methylsulfonyl)phenyl)acetamide
CID 16073667
(R)-N-(1-(3-(2,6-difluorophenyl)-3-(4-(methylsulfonyl)phenyl)propyl)piperidin-4-yl)-N-ethyl-2-(4-(methylsulfonyl)phenyl)acetamide
CID 16073668
(R)-N-(1-(3-(2,5-difluorophenyl)-3-(4-(methylsulfonyl)phenyl)propyl)piperidin-4-yl)-N-ethyl-2-(4-(methylsulfonyl)phenyl)acetamide
CID 16073669
[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-methylsulfonylcyclohexyl)methanone
CID 118207966

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone;1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone;1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (CID 123900136) is 2-(4-fluorophenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone;1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone;1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone;1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is CC(C)S(=O)(=O)CC1CCN(C(=O)Cc2ccc(C(F)(F)F)cc2)CC1.CC(C)S(=O)(=O)CC1CCN(C(=O)Cc2ccc(F)cc2)CC1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone;1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is SNFDPRBUWGCTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NO3S.C17H24FNO3S/c1-13(2)26(24,25)12-15-7-9-22(10-8-15)17(23)11-14-3-5-16(6-4-14)18(19,20)21;1-13(2)23(21,22)12-15-7-9-19(10-8-15)17(20)11-14-3-5-16(18)6-4-14/h3-6,13,15H,7-12H2,1-2H3;3-6,13,15H,7-12H2,1-2H3.
What are the key properties of 2-(4-fluorophenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone;1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
2-(4-fluorophenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone;1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 732.90 g/mol, XLogP of 5.74, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone;1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 123900136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).