5-fluoro-2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine

C20H26FN3O3S — CID 44608530

IUPAC5-fluoro-2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine
SMILESC[C@H](CCOc1ccc(S(C)(=O)=O)cc1)C1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C20H26FN3O3S/c1-15(9-12-27-18-3-5-19(6-4-18)28(2,25)26)16-7-10-24(11-8-16)20-22-13-17(21)14-23-20/h3-6,13-16H,7-12H2,1-2H3/t15-/m1/s1
InChIKeyAVBQHJHFGFPEER-OAHLLOKOSA-N
MW407.51 g/mol
LogP3.34
Rot. Bonds7

About 5-fluoro-2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine

5-fluoro-2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine (PubChem CID 44608530) has the molecular formula C20H26FN3O3S and a molecular weight of 407.51 g/mol. Its IUPAC name is 5-fluoro-2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-fluoro-2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine
PubChem CID44608530
Molecular FormulaC20H26FN3O3S
Molecular Weight407.51 g/mol
Exact Mass407.17
IUPAC Name5-fluoro-2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine
SMILESC[C@H](CCOc1ccc(S(C)(=O)=O)cc1)C1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C20H26FN3O3S/c1-15(9-12-27-18-3-5-19(6-4-18)28(2,25)26)16-7-10-24(11-8-16)20-22-13-17(21)14-23-20/h3-6,13-16H,7-12H2,1-2H3/t15-/m1/s1
InChIKeyAVBQHJHFGFPEER-OAHLLOKOSA-N
XLogP3.34
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-fluoro-2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine (CID 44608530) is 5-fluoro-2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-fluoro-2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-fluoro-2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine is C[C@H](CCOc1ccc(S(C)(=O)=O)cc1)C1CCN(c2ncc(F)cn2)CC1.
What is the InChIKey of 5-fluoro-2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine?
The InChIKey is AVBQHJHFGFPEER-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H26FN3O3S/c1-15(9-12-27-18-3-5-19(6-4-18)28(2,25)26)16-7-10-24(11-8-16)20-22-13-17(21)14-23-20/h3-6,13-16H,7-12H2,1-2H3/t15-/m1/s1.
What are the key properties of 5-fluoro-2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine?
5-fluoro-2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine has a molecular weight of 407.51 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 44608530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).