(3S,4S)-3-(3-fluorophenoxy)-4-methyl-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-ol

C20H24FNO4S — CID 110154887

IUPAC(3S,4S)-3-(3-fluorophenoxy)-4-methyl-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-ol
SMILESC[C@]1(O)CCN(Cc2ccc(S(C)(=O)=O)cc2)C[C@@H]1Oc1cccc(F)c1
InChIInChI=1S/C20H24FNO4S/c1-20(23)10-11-22(13-15-6-8-18(9-7-15)27(2,24)25)14-19(20)26-17-5-3-4-16(21)12-17/h3-9,12,19,23H,10-11,13-14H2,1-2H3/t19-,20-/m0/s1
InChIKeySEXMVORNLPPWSY-PMACEKPBSA-N
MW393.48 g/mol
LogP2.63
Rot. Bonds5

About (3S,4S)-3-(3-fluorophenoxy)-4-methyl-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-ol

(3S,4S)-3-(3-fluorophenoxy)-4-methyl-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-ol (PubChem CID 110154887) has the molecular formula C20H24FNO4S and a molecular weight of 393.48 g/mol. Its IUPAC name is (3S,4S)-3-(3-fluorophenoxy)-4-methyl-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-ol.

Molecular Properties

Compound Name(3S,4S)-3-(3-fluorophenoxy)-4-methyl-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-ol
PubChem CID110154887
Molecular FormulaC20H24FNO4S
Molecular Weight393.48 g/mol
Exact Mass393.14
IUPAC Name(3S,4S)-3-(3-fluorophenoxy)-4-methyl-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-ol
SMILESC[C@]1(O)CCN(Cc2ccc(S(C)(=O)=O)cc2)C[C@@H]1Oc1cccc(F)c1
InChIInChI=1S/C20H24FNO4S/c1-20(23)10-11-22(13-15-6-8-18(9-7-15)27(2,24)25)14-19(20)26-17-5-3-4-16(21)12-17/h3-9,12,19,23H,10-11,13-14H2,1-2H3/t19-,20-/m0/s1
InChIKeySEXMVORNLPPWSY-PMACEKPBSA-N
XLogP2.63
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(3-fluorophenoxy)-4-methyl-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-ol?
The IUPAC name of (3S,4S)-3-(3-fluorophenoxy)-4-methyl-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-ol (CID 110154887) is (3S,4S)-3-(3-fluorophenoxy)-4-methyl-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-ol.
What is the SMILES notation for (3S,4S)-3-(3-fluorophenoxy)-4-methyl-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-ol?
The canonical SMILES for (3S,4S)-3-(3-fluorophenoxy)-4-methyl-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-ol is C[C@]1(O)CCN(Cc2ccc(S(C)(=O)=O)cc2)C[C@@H]1Oc1cccc(F)c1.
What is the InChIKey of (3S,4S)-3-(3-fluorophenoxy)-4-methyl-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-ol?
The InChIKey is SEXMVORNLPPWSY-PMACEKPBSA-N. The full InChI is InChI=1S/C20H24FNO4S/c1-20(23)10-11-22(13-15-6-8-18(9-7-15)27(2,24)25)14-19(20)26-17-5-3-4-16(21)12-17/h3-9,12,19,23H,10-11,13-14H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of (3S,4S)-3-(3-fluorophenoxy)-4-methyl-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-ol?
(3S,4S)-3-(3-fluorophenoxy)-4-methyl-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-ol has a molecular weight of 393.48 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(3-fluorophenoxy)-4-methyl-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-ol is sourced from PubChem (CID 110154887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).