propan-2-yl 4-[8-(2-fluoro-4-methylsulfonylphenyl)quinolin-4-yl]oxypiperidine-1-carboxylate

C25H27FN2O5S — CID 11237113

IUPACpropan-2-yl 4-[8-(2-fluoro-4-methylsulfonylphenyl)quinolin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2ccnc3c(-c4ccc(S(C)(=O)=O)cc4F)cccc23)CC1
InChIInChI=1S/C25H27FN2O5S/c1-16(2)32-25(29)28-13-10-17(11-14-28)33-23-9-12-27-24-20(5-4-6-21(23)24)19-8-7-18(15-22(19)26)34(3,30)31/h4-9,12,15-17H,10-11,13-14H2,1-3H3
InChIKeyOQCZPTRFZZIPOK-UHFFFAOYSA-N
MW486.57 g/mol
LogP4.83
Rot. Bonds5

About propan-2-yl 4-[8-(2-fluoro-4-methylsulfonylphenyl)quinolin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[8-(2-fluoro-4-methylsulfonylphenyl)quinolin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 11237113) has the molecular formula C25H27FN2O5S and a molecular weight of 486.57 g/mol. Its IUPAC name is propan-2-yl 4-[8-(2-fluoro-4-methylsulfonylphenyl)quinolin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[8-(2-fluoro-4-methylsulfonylphenyl)quinolin-4-yl]oxypiperidine-1-carboxylate
PubChem CID11237113
Molecular FormulaC25H27FN2O5S
Molecular Weight486.57 g/mol
Exact Mass486.16
IUPAC Namepropan-2-yl 4-[8-(2-fluoro-4-methylsulfonylphenyl)quinolin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2ccnc3c(-c4ccc(S(C)(=O)=O)cc4F)cccc23)CC1
InChIInChI=1S/C25H27FN2O5S/c1-16(2)32-25(29)28-13-10-17(11-14-28)33-23-9-12-27-24-20(5-4-6-21(23)24)19-8-7-18(15-22(19)26)34(3,30)31/h4-9,12,15-17H,10-11,13-14H2,1-3H3
InChIKeyOQCZPTRFZZIPOK-UHFFFAOYSA-N
XLogP4.83
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.83
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-[8-(2-fluoro-4-methylsulfonylphenyl)quinolin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[8-(2-fluoro-4-methylsulfonylphenyl)quinolin-4-yl]oxypiperidine-1-carboxylate (CID 11237113) is propan-2-yl 4-[8-(2-fluoro-4-methylsulfonylphenyl)quinolin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[8-(2-fluoro-4-methylsulfonylphenyl)quinolin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[8-(2-fluoro-4-methylsulfonylphenyl)quinolin-4-yl]oxypiperidine-1-carboxylate is CC(C)OC(=O)N1CCC(Oc2ccnc3c(-c4ccc(S(C)(=O)=O)cc4F)cccc23)CC1.
What is the InChIKey of propan-2-yl 4-[8-(2-fluoro-4-methylsulfonylphenyl)quinolin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is OQCZPTRFZZIPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O5S/c1-16(2)32-25(29)28-13-10-17(11-14-28)33-23-9-12-27-24-20(5-4-6-21(23)24)19-8-7-18(15-22(19)26)34(3,30)31/h4-9,12,15-17H,10-11,13-14H2,1-3H3.
What are the key properties of propan-2-yl 4-[8-(2-fluoro-4-methylsulfonylphenyl)quinolin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[8-(2-fluoro-4-methylsulfonylphenyl)quinolin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 486.57 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[8-(2-fluoro-4-methylsulfonylphenyl)quinolin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 11237113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).