1-[4-[2-[4-(2,4-difluorophenyl)phenyl]sulfanylpropan-2-yl]piperidin-1-yl]ethanone

C22H25F2NOS — CID 155231683

IUPAC1-[4-[2-[4-(2,4-difluorophenyl)phenyl]sulfanylpropan-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(C)(C)Sc2ccc(-c3ccc(F)cc3F)cc2)CC1
InChIInChI=1S/C22H25F2NOS/c1-15(26)25-12-10-17(11-13-25)22(2,3)27-19-7-4-16(5-8-19)20-9-6-18(23)14-21(20)24/h4-9,14,17H,10-13H2,1-3H3
InChIKeyGOYGYPPGGWSLHS-UHFFFAOYSA-N
MW389.51 g/mol
LogP5.76
Rot. Bonds4

About 1-[4-[2-[4-(2,4-difluorophenyl)phenyl]sulfanylpropan-2-yl]piperidin-1-yl]ethanone

1-[4-[2-[4-(2,4-difluorophenyl)phenyl]sulfanylpropan-2-yl]piperidin-1-yl]ethanone (PubChem CID 155231683) has the molecular formula C22H25F2NOS and a molecular weight of 389.51 g/mol. Its IUPAC name is 1-[4-[2-[4-(2,4-difluorophenyl)phenyl]sulfanylpropan-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[4-(2,4-difluorophenyl)phenyl]sulfanylpropan-2-yl]piperidin-1-yl]ethanone
PubChem CID155231683
Molecular FormulaC22H25F2NOS
Molecular Weight389.51 g/mol
Exact Mass389.16
IUPAC Name1-[4-[2-[4-(2,4-difluorophenyl)phenyl]sulfanylpropan-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(C)(C)Sc2ccc(-c3ccc(F)cc3F)cc2)CC1
InChIInChI=1S/C22H25F2NOS/c1-15(26)25-12-10-17(11-13-25)22(2,3)27-19-7-4-16(5-8-19)20-9-6-18(23)14-21(20)24/h4-9,14,17H,10-13H2,1-3H3
InChIKeyGOYGYPPGGWSLHS-UHFFFAOYSA-N
XLogP5.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.51
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(2,4-difluorophenyl)phenyl]sulfanylpropan-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[4-(2,4-difluorophenyl)phenyl]sulfanylpropan-2-yl]piperidin-1-yl]ethanone (CID 155231683) is 1-[4-[2-[4-(2,4-difluorophenyl)phenyl]sulfanylpropan-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[4-(2,4-difluorophenyl)phenyl]sulfanylpropan-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[4-(2,4-difluorophenyl)phenyl]sulfanylpropan-2-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(C)(C)Sc2ccc(-c3ccc(F)cc3F)cc2)CC1.
What is the InChIKey of 1-[4-[2-[4-(2,4-difluorophenyl)phenyl]sulfanylpropan-2-yl]piperidin-1-yl]ethanone?
The InChIKey is GOYGYPPGGWSLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2NOS/c1-15(26)25-12-10-17(11-13-25)22(2,3)27-19-7-4-16(5-8-19)20-9-6-18(23)14-21(20)24/h4-9,14,17H,10-13H2,1-3H3.
What are the key properties of 1-[4-[2-[4-(2,4-difluorophenyl)phenyl]sulfanylpropan-2-yl]piperidin-1-yl]ethanone?
1-[4-[2-[4-(2,4-difluorophenyl)phenyl]sulfanylpropan-2-yl]piperidin-1-yl]ethanone has a molecular weight of 389.51 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(2,4-difluorophenyl)phenyl]sulfanylpropan-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 155231683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).