propan-2-yl 4-[[6-(2-fluoro-4-methylsulfinylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate

C22H27FN2O4S — CID 59177814

IUPACpropan-2-yl 4-[[6-(2-fluoro-4-methylsulfinylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(COc2ccc(-c3ccc(S(C)=O)cc3F)nc2)CC1
InChIInChI=1S/C22H27FN2O4S/c1-15(2)29-22(26)25-10-8-16(9-11-25)14-28-17-4-7-21(24-13-17)19-6-5-18(30(3)27)12-20(19)23/h4-7,12-13,15-16H,8-11,14H2,1-3H3
InChIKeyFQRSEBIBNBTSTO-UHFFFAOYSA-N
MW434.53 g/mol
LogP4.26
Rot. Bonds6

About propan-2-yl 4-[[6-(2-fluoro-4-methylsulfinylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate

propan-2-yl 4-[[6-(2-fluoro-4-methylsulfinylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate (PubChem CID 59177814) has the molecular formula C22H27FN2O4S and a molecular weight of 434.53 g/mol. Its IUPAC name is propan-2-yl 4-[[6-(2-fluoro-4-methylsulfinylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[6-(2-fluoro-4-methylsulfinylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
PubChem CID59177814
Molecular FormulaC22H27FN2O4S
Molecular Weight434.53 g/mol
Exact Mass434.17
IUPAC Namepropan-2-yl 4-[[6-(2-fluoro-4-methylsulfinylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(COc2ccc(-c3ccc(S(C)=O)cc3F)nc2)CC1
InChIInChI=1S/C22H27FN2O4S/c1-15(2)29-22(26)25-10-8-16(9-11-25)14-28-17-4-7-21(24-13-17)19-6-5-18(30(3)27)12-20(19)23/h4-7,12-13,15-16H,8-11,14H2,1-3H3
InChIKeyFQRSEBIBNBTSTO-UHFFFAOYSA-N
XLogP4.26
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 4-[[6-(2-fluoro-4-methylsulfinylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[6-(2-fluoro-4-methylsulfinylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[6-(2-fluoro-4-methylsulfinylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate (CID 59177814) is propan-2-yl 4-[[6-(2-fluoro-4-methylsulfinylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[6-(2-fluoro-4-methylsulfinylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[6-(2-fluoro-4-methylsulfinylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(COc2ccc(-c3ccc(S(C)=O)cc3F)nc2)CC1.
What is the InChIKey of propan-2-yl 4-[[6-(2-fluoro-4-methylsulfinylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is FQRSEBIBNBTSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O4S/c1-15(2)29-22(26)25-10-8-16(9-11-25)14-28-17-4-7-21(24-13-17)19-6-5-18(30(3)27)12-20(19)23/h4-7,12-13,15-16H,8-11,14H2,1-3H3.
What are the key properties of propan-2-yl 4-[[6-(2-fluoro-4-methylsulfinylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
propan-2-yl 4-[[6-(2-fluoro-4-methylsulfinylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 434.53 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[6-(2-fluoro-4-methylsulfinylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 59177814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).