5-ethyl-2-[4-[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]piperidin-1-yl]pyrimidine

C24H26FN3O3S — CID 46200061

IUPAC5-ethyl-2-[4-[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]piperidin-1-yl]pyrimidine
SMILESCCc1cnc(N2CCC(Oc3ccc(-c4ccc(S(C)(=O)=O)cc4F)cc3)CC2)nc1
InChIInChI=1S/C24H26FN3O3S/c1-3-17-15-26-24(27-16-17)28-12-10-20(11-13-28)31-19-6-4-18(5-7-19)22-9-8-21(14-23(22)25)32(2,29)30/h4-9,14-16,20H,3,10-13H2,1-2H3
InChIKeySKZDZRBUVQFJHN-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.30
Rot. Bonds6

About 5-ethyl-2-[4-[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]piperidin-1-yl]pyrimidine

5-ethyl-2-[4-[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]piperidin-1-yl]pyrimidine (PubChem CID 46200061) has the molecular formula C24H26FN3O3S and a molecular weight of 455.56 g/mol. Its IUPAC name is 5-ethyl-2-[4-[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-ethyl-2-[4-[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]piperidin-1-yl]pyrimidine
PubChem CID46200061
Molecular FormulaC24H26FN3O3S
Molecular Weight455.56 g/mol
Exact Mass455.17
IUPAC Name5-ethyl-2-[4-[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]piperidin-1-yl]pyrimidine
SMILESCCc1cnc(N2CCC(Oc3ccc(-c4ccc(S(C)(=O)=O)cc4F)cc3)CC2)nc1
InChIInChI=1S/C24H26FN3O3S/c1-3-17-15-26-24(27-16-17)28-12-10-20(11-13-28)31-19-6-4-18(5-7-19)22-9-8-21(14-23(22)25)32(2,29)30/h4-9,14-16,20H,3,10-13H2,1-2H3
InChIKeySKZDZRBUVQFJHN-UHFFFAOYSA-N
XLogP4.30
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[4-[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-ethyl-2-[4-[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]piperidin-1-yl]pyrimidine (CID 46200061) is 5-ethyl-2-[4-[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-ethyl-2-[4-[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-ethyl-2-[4-[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]piperidin-1-yl]pyrimidine is CCc1cnc(N2CCC(Oc3ccc(-c4ccc(S(C)(=O)=O)cc4F)cc3)CC2)nc1.
What is the InChIKey of 5-ethyl-2-[4-[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]piperidin-1-yl]pyrimidine?
The InChIKey is SKZDZRBUVQFJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O3S/c1-3-17-15-26-24(27-16-17)28-12-10-20(11-13-28)31-19-6-4-18(5-7-19)22-9-8-21(14-23(22)25)32(2,29)30/h4-9,14-16,20H,3,10-13H2,1-2H3.
What are the key properties of 5-ethyl-2-[4-[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]piperidin-1-yl]pyrimidine?
5-ethyl-2-[4-[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]piperidin-1-yl]pyrimidine has a molecular weight of 455.56 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[4-[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 46200061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).