2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-(4-hydroxy-4-phenylpiperidin-1-yl)ethanone

C26H29Cl2F3N2O5S — CID 68804697

IUPAC2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-(4-hydroxy-4-phenylpiperidin-1-yl)ethanone
SMILESO=C(COCC1CCCCN1S(=O)(=O)c1c(Cl)cc(C(F)(F)F)cc1Cl)N1CCC(O)(c2ccccc2)CC1
InChIInChI=1S/C26H29Cl2F3N2O5S/c27-21-14-19(26(29,30)31)15-22(28)24(21)39(36,37)33-11-5-4-8-20(33)16-38-17-23(34)32-12-9-25(35,10-13-32)18-6-2-1-3-7-18/h1-3,6-7,14-15,20,35H,4-5,8-13,16-17H2
InChIKeyMTDURSXXAUYCBN-UHFFFAOYSA-N
MW609.49 g/mol
LogP5.08
Rot. Bonds7

About 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-(4-hydroxy-4-phenylpiperidin-1-yl)ethanone

2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-(4-hydroxy-4-phenylpiperidin-1-yl)ethanone (PubChem CID 68804697) has the molecular formula C26H29Cl2F3N2O5S and a molecular weight of 609.49 g/mol. Its IUPAC name is 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-(4-hydroxy-4-phenylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-(4-hydroxy-4-phenylpiperidin-1-yl)ethanone
PubChem CID68804697
Molecular FormulaC26H29Cl2F3N2O5S
Molecular Weight609.49 g/mol
Exact Mass608.11
IUPAC Name2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-(4-hydroxy-4-phenylpiperidin-1-yl)ethanone
SMILESO=C(COCC1CCCCN1S(=O)(=O)c1c(Cl)cc(C(F)(F)F)cc1Cl)N1CCC(O)(c2ccccc2)CC1
InChIInChI=1S/C26H29Cl2F3N2O5S/c27-21-14-19(26(29,30)31)15-22(28)24(21)39(36,37)33-11-5-4-8-20(33)16-38-17-23(34)32-12-9-25(35,10-13-32)18-6-2-1-3-7-18/h1-3,6-7,14-15,20,35H,4-5,8-13,16-17H2
InChIKeyMTDURSXXAUYCBN-UHFFFAOYSA-N
XLogP5.08
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.49
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-(4-hydroxy-4-phenylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-(4-hydroxy-4-phenylpiperidin-1-yl)ethanone (CID 68804697) is 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-(4-hydroxy-4-phenylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-(4-hydroxy-4-phenylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-(4-hydroxy-4-phenylpiperidin-1-yl)ethanone is O=C(COCC1CCCCN1S(=O)(=O)c1c(Cl)cc(C(F)(F)F)cc1Cl)N1CCC(O)(c2ccccc2)CC1.
What is the InChIKey of 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-(4-hydroxy-4-phenylpiperidin-1-yl)ethanone?
The InChIKey is MTDURSXXAUYCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2F3N2O5S/c27-21-14-19(26(29,30)31)15-22(28)24(21)39(36,37)33-11-5-4-8-20(33)16-38-17-23(34)32-12-9-25(35,10-13-32)18-6-2-1-3-7-18/h1-3,6-7,14-15,20,35H,4-5,8-13,16-17H2.
What are the key properties of 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-(4-hydroxy-4-phenylpiperidin-1-yl)ethanone?
2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-(4-hydroxy-4-phenylpiperidin-1-yl)ethanone has a molecular weight of 609.49 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-(4-hydroxy-4-phenylpiperidin-1-yl)ethanone is sourced from PubChem (CID 68804697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).