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

C21H27FN2O3S — CID 44608861

IUPAC5-fluoro-2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyridine
SMILESC[C@H](CCOc1ccc(S(C)(=O)=O)cc1)C1CCN(c2ccc(F)cn2)CC1
InChIInChI=1S/C21H27FN2O3S/c1-16(11-14-27-19-4-6-20(7-5-19)28(2,25)26)17-9-12-24(13-10-17)21-8-3-18(22)15-23-21/h3-8,15-17H,9-14H2,1-2H3/t16-/m1/s1
InChIKeyLTDQWKHFDYQYGR-MRXNPFEDSA-N
MW406.52 g/mol
LogP3.95
Rot. Bonds7

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

5-fluoro-2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyridine (PubChem CID 44608861) has the molecular formula C21H27FN2O3S and a molecular weight of 406.52 g/mol. Its IUPAC name is 5-fluoro-2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyridine.

Molecular Properties

Compound Name5-fluoro-2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyridine
PubChem CID44608861
Molecular FormulaC21H27FN2O3S
Molecular Weight406.52 g/mol
Exact Mass406.17
IUPAC Name5-fluoro-2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyridine
SMILESC[C@H](CCOc1ccc(S(C)(=O)=O)cc1)C1CCN(c2ccc(F)cn2)CC1
InChIInChI=1S/C21H27FN2O3S/c1-16(11-14-27-19-4-6-20(7-5-19)28(2,25)26)17-9-12-24(13-10-17)21-8-3-18(22)15-23-21/h3-8,15-17H,9-14H2,1-2H3/t16-/m1/s1
InChIKeyLTDQWKHFDYQYGR-MRXNPFEDSA-N
XLogP3.95
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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]pyridine?
The IUPAC name of 5-fluoro-2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyridine (CID 44608861) is 5-fluoro-2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyridine.
What is the SMILES notation for 5-fluoro-2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyridine?
The canonical SMILES for 5-fluoro-2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyridine is C[C@H](CCOc1ccc(S(C)(=O)=O)cc1)C1CCN(c2ccc(F)cn2)CC1.
What is the InChIKey of 5-fluoro-2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyridine?
The InChIKey is LTDQWKHFDYQYGR-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H27FN2O3S/c1-16(11-14-27-19-4-6-20(7-5-19)28(2,25)26)17-9-12-24(13-10-17)21-8-3-18(22)15-23-21/h3-8,15-17H,9-14H2,1-2H3/t16-/m1/s1.
What are the key properties of 5-fluoro-2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyridine?
5-fluoro-2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyridine has a molecular weight of 406.52 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 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]pyridine is sourced from PubChem (CID 44608861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).