propan-2-yl 4-[[2-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate

C22H27FN2O5S — CID 59177768

IUPACpropan-2-yl 4-[[2-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(COc2ccc(-c3ccc(S(C)(=O)=O)cn3)cc2F)CC1
InChIInChI=1S/C22H27FN2O5S/c1-15(2)30-22(26)25-10-8-16(9-11-25)14-29-21-7-4-17(12-19(21)23)20-6-5-18(13-24-20)31(3,27)28/h4-7,12-13,15-16H,8-11,14H2,1-3H3
InChIKeyRDHPSIISTTUTBZ-UHFFFAOYSA-N
MW450.53 g/mol
LogP3.93
Rot. Bonds6

About propan-2-yl 4-[[2-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate

propan-2-yl 4-[[2-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 59177768) has the molecular formula C22H27FN2O5S and a molecular weight of 450.53 g/mol. Its IUPAC name is propan-2-yl 4-[[2-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate
PubChem CID59177768
Molecular FormulaC22H27FN2O5S
Molecular Weight450.53 g/mol
Exact Mass450.16
IUPAC Namepropan-2-yl 4-[[2-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(COc2ccc(-c3ccc(S(C)(=O)=O)cn3)cc2F)CC1
InChIInChI=1S/C22H27FN2O5S/c1-15(2)30-22(26)25-10-8-16(9-11-25)14-29-21-7-4-17(12-19(21)23)20-6-5-18(13-24-20)31(3,27)28/h4-7,12-13,15-16H,8-11,14H2,1-3H3
InChIKeyRDHPSIISTTUTBZ-UHFFFAOYSA-N
XLogP3.93
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[2-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate (CID 59177768) is propan-2-yl 4-[[2-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[2-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[2-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(COc2ccc(-c3ccc(S(C)(=O)=O)cn3)cc2F)CC1.
What is the InChIKey of propan-2-yl 4-[[2-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate?
The InChIKey is RDHPSIISTTUTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O5S/c1-15(2)30-22(26)25-10-8-16(9-11-25)14-29-21-7-4-17(12-19(21)23)20-6-5-18(13-24-20)31(3,27)28/h4-7,12-13,15-16H,8-11,14H2,1-3H3.
What are the key properties of propan-2-yl 4-[[2-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate?
propan-2-yl 4-[[2-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 450.53 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 59177768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).