[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[4-(trifluoromethylsulfanyl)phenyl]piperidin-1-yl]methanone

C22H22F3NO3S — CID 156537012

IUPAC[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[4-(trifluoromethylsulfanyl)phenyl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(C2(O)COC2)cc1)N1CCC(c2ccc(SC(F)(F)F)cc2)CC1
InChIInChI=1S/C22H22F3NO3S/c23-22(24,25)30-19-7-3-15(4-8-19)16-9-11-26(12-10-16)20(27)17-1-5-18(6-2-17)21(28)13-29-14-21/h1-8,16,28H,9-14H2
InChIKeyZWZWFUCRGUZMAM-UHFFFAOYSA-N
MW437.48 g/mol
LogP4.54
Rot. Bonds4

About [4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[4-(trifluoromethylsulfanyl)phenyl]piperidin-1-yl]methanone

[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[4-(trifluoromethylsulfanyl)phenyl]piperidin-1-yl]methanone (PubChem CID 156537012) has the molecular formula C22H22F3NO3S and a molecular weight of 437.48 g/mol. Its IUPAC name is [4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[4-(trifluoromethylsulfanyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[4-(trifluoromethylsulfanyl)phenyl]piperidin-1-yl]methanone
PubChem CID156537012
Molecular FormulaC22H22F3NO3S
Molecular Weight437.48 g/mol
Exact Mass437.13
IUPAC Name[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[4-(trifluoromethylsulfanyl)phenyl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(C2(O)COC2)cc1)N1CCC(c2ccc(SC(F)(F)F)cc2)CC1
InChIInChI=1S/C22H22F3NO3S/c23-22(24,25)30-19-7-3-15(4-8-19)16-9-11-26(12-10-16)20(27)17-1-5-18(6-2-17)21(28)13-29-14-21/h1-8,16,28H,9-14H2
InChIKeyZWZWFUCRGUZMAM-UHFFFAOYSA-N
XLogP4.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[4-(trifluoromethylsulfanyl)phenyl]piperidin-1-yl]methanone?
The IUPAC name of [4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[4-(trifluoromethylsulfanyl)phenyl]piperidin-1-yl]methanone (CID 156537012) is [4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[4-(trifluoromethylsulfanyl)phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for [4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[4-(trifluoromethylsulfanyl)phenyl]piperidin-1-yl]methanone?
The canonical SMILES for [4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[4-(trifluoromethylsulfanyl)phenyl]piperidin-1-yl]methanone is O=C(c1ccc(C2(O)COC2)cc1)N1CCC(c2ccc(SC(F)(F)F)cc2)CC1.
What is the InChIKey of [4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[4-(trifluoromethylsulfanyl)phenyl]piperidin-1-yl]methanone?
The InChIKey is ZWZWFUCRGUZMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO3S/c23-22(24,25)30-19-7-3-15(4-8-19)16-9-11-26(12-10-16)20(27)17-1-5-18(6-2-17)21(28)13-29-14-21/h1-8,16,28H,9-14H2.
What are the key properties of [4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[4-(trifluoromethylsulfanyl)phenyl]piperidin-1-yl]methanone?
[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[4-(trifluoromethylsulfanyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 437.48 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[4-(trifluoromethylsulfanyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 156537012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).