propan-2-yl 4-[8-(2,5-difluoro-4-methylsulfonylphenyl)quinolin-4-yl]oxypiperidine-1-carboxylate

C25H26F2N2O5S — CID 11386567

IUPACpropan-2-yl 4-[8-(2,5-difluoro-4-methylsulfonylphenyl)quinolin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2ccnc3c(-c4cc(F)c(S(C)(=O)=O)cc4F)cccc23)CC1
InChIInChI=1S/C25H26F2N2O5S/c1-15(2)33-25(30)29-11-8-16(9-12-29)34-22-7-10-28-24-17(5-4-6-18(22)24)19-13-21(27)23(14-20(19)26)35(3,31)32/h4-7,10,13-16H,8-9,11-12H2,1-3H3
InChIKeyLPKPJFTTXSRUKD-UHFFFAOYSA-N
MW504.56 g/mol
LogP4.97
Rot. Bonds5

About propan-2-yl 4-[8-(2,5-difluoro-4-methylsulfonylphenyl)quinolin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[8-(2,5-difluoro-4-methylsulfonylphenyl)quinolin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 11386567) has the molecular formula C25H26F2N2O5S and a molecular weight of 504.56 g/mol. Its IUPAC name is propan-2-yl 4-[8-(2,5-difluoro-4-methylsulfonylphenyl)quinolin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[8-(2,5-difluoro-4-methylsulfonylphenyl)quinolin-4-yl]oxypiperidine-1-carboxylate
PubChem CID11386567
Molecular FormulaC25H26F2N2O5S
Molecular Weight504.56 g/mol
Exact Mass504.15
IUPAC Namepropan-2-yl 4-[8-(2,5-difluoro-4-methylsulfonylphenyl)quinolin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2ccnc3c(-c4cc(F)c(S(C)(=O)=O)cc4F)cccc23)CC1
InChIInChI=1S/C25H26F2N2O5S/c1-15(2)33-25(30)29-11-8-16(9-12-29)34-22-7-10-28-24-17(5-4-6-18(22)24)19-13-21(27)23(14-20(19)26)35(3,31)32/h4-7,10,13-16H,8-9,11-12H2,1-3H3
InChIKeyLPKPJFTTXSRUKD-UHFFFAOYSA-N
XLogP4.97
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 54.97
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-(2,5-difluoro-4-methylsulfonylphenyl)quinolin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[8-(2,5-difluoro-4-methylsulfonylphenyl)quinolin-4-yl]oxypiperidine-1-carboxylate (CID 11386567) is propan-2-yl 4-[8-(2,5-difluoro-4-methylsulfonylphenyl)quinolin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[8-(2,5-difluoro-4-methylsulfonylphenyl)quinolin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[8-(2,5-difluoro-4-methylsulfonylphenyl)quinolin-4-yl]oxypiperidine-1-carboxylate is CC(C)OC(=O)N1CCC(Oc2ccnc3c(-c4cc(F)c(S(C)(=O)=O)cc4F)cccc23)CC1.
What is the InChIKey of propan-2-yl 4-[8-(2,5-difluoro-4-methylsulfonylphenyl)quinolin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is LPKPJFTTXSRUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N2O5S/c1-15(2)33-25(30)29-11-8-16(9-12-29)34-22-7-10-28-24-17(5-4-6-18(22)24)19-13-21(27)23(14-20(19)26)35(3,31)32/h4-7,10,13-16H,8-9,11-12H2,1-3H3.
What are the key properties of propan-2-yl 4-[8-(2,5-difluoro-4-methylsulfonylphenyl)quinolin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[8-(2,5-difluoro-4-methylsulfonylphenyl)quinolin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 504.56 g/mol, XLogP of 4.97, 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-(2,5-difluoro-4-methylsulfonylphenyl)quinolin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 11386567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).