3,3,3-trifluoro-2-methoxy-2-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one

C25H27F6NO4S — CID 59447441

IUPAC3,3,3-trifluoro-2-methoxy-2-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
SMILESCOC(C(=O)N1CCC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C25H27F6NO4S/c1-22(2,37(34,35)20-11-7-10-19(16-20)24(26,27)28)17-12-14-32(15-13-17)21(33)23(36-3,25(29,30)31)18-8-5-4-6-9-18/h4-11,16-17H,12-15H2,1-3H3
InChIKeyDMIYVJBCTPIZEA-UHFFFAOYSA-N
MW551.55 g/mol
LogP5.60
Rot. Bonds6

About 3,3,3-trifluoro-2-methoxy-2-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one

3,3,3-trifluoro-2-methoxy-2-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one (PubChem CID 59447441) has the molecular formula C25H27F6NO4S and a molecular weight of 551.55 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methoxy-2-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methoxy-2-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
PubChem CID59447441
Molecular FormulaC25H27F6NO4S
Molecular Weight551.55 g/mol
Exact Mass551.16
IUPAC Name3,3,3-trifluoro-2-methoxy-2-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
SMILESCOC(C(=O)N1CCC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C25H27F6NO4S/c1-22(2,37(34,35)20-11-7-10-19(16-20)24(26,27)28)17-12-14-32(15-13-17)21(33)23(36-3,25(29,30)31)18-8-5-4-6-9-18/h4-11,16-17H,12-15H2,1-3H3
InChIKeyDMIYVJBCTPIZEA-UHFFFAOYSA-N
XLogP5.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.55
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methoxy-2-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-2-methoxy-2-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one (CID 59447441) is 3,3,3-trifluoro-2-methoxy-2-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-2-methoxy-2-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-2-methoxy-2-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one is COC(C(=O)N1CCC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methoxy-2-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
The InChIKey is DMIYVJBCTPIZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F6NO4S/c1-22(2,37(34,35)20-11-7-10-19(16-20)24(26,27)28)17-12-14-32(15-13-17)21(33)23(36-3,25(29,30)31)18-8-5-4-6-9-18/h4-11,16-17H,12-15H2,1-3H3.
What are the key properties of 3,3,3-trifluoro-2-methoxy-2-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
3,3,3-trifluoro-2-methoxy-2-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one has a molecular weight of 551.55 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methoxy-2-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 59447441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).