propan-2-yl 4-[(1S)-1-[5-(2-fluoro-4-methylsulfonylphenyl)pyrazin-2-yl]oxyethyl]piperidine-1-carboxylate

C22H28FN3O5S — CID 24995896

IUPACpropan-2-yl 4-[(1S)-1-[5-(2-fluoro-4-methylsulfonylphenyl)pyrazin-2-yl]oxyethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC([C@H](C)Oc2cnc(-c3ccc(S(C)(=O)=O)cc3F)cn2)CC1
InChIInChI=1S/C22H28FN3O5S/c1-14(2)30-22(27)26-9-7-16(8-10-26)15(3)31-21-13-24-20(12-25-21)18-6-5-17(11-19(18)23)32(4,28)29/h5-6,11-16H,7-10H2,1-4H3/t15-/m0/s1
InChIKeySPLLBWOFJFSWES-HNNXBMFYSA-N
MW465.55 g/mol
LogP3.71
Rot. Bonds6

About propan-2-yl 4-[(1S)-1-[5-(2-fluoro-4-methylsulfonylphenyl)pyrazin-2-yl]oxyethyl]piperidine-1-carboxylate

propan-2-yl 4-[(1S)-1-[5-(2-fluoro-4-methylsulfonylphenyl)pyrazin-2-yl]oxyethyl]piperidine-1-carboxylate (PubChem CID 24995896) has the molecular formula C22H28FN3O5S and a molecular weight of 465.55 g/mol. Its IUPAC name is propan-2-yl 4-[(1S)-1-[5-(2-fluoro-4-methylsulfonylphenyl)pyrazin-2-yl]oxyethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[(1S)-1-[5-(2-fluoro-4-methylsulfonylphenyl)pyrazin-2-yl]oxyethyl]piperidine-1-carboxylate
PubChem CID24995896
Molecular FormulaC22H28FN3O5S
Molecular Weight465.55 g/mol
Exact Mass465.17
IUPAC Namepropan-2-yl 4-[(1S)-1-[5-(2-fluoro-4-methylsulfonylphenyl)pyrazin-2-yl]oxyethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC([C@H](C)Oc2cnc(-c3ccc(S(C)(=O)=O)cc3F)cn2)CC1
InChIInChI=1S/C22H28FN3O5S/c1-14(2)30-22(27)26-9-7-16(8-10-26)15(3)31-21-13-24-20(12-25-21)18-6-5-17(11-19(18)23)32(4,28)29/h5-6,11-16H,7-10H2,1-4H3/t15-/m0/s1
InChIKeySPLLBWOFJFSWES-HNNXBMFYSA-N
XLogP3.71
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 58623139
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(1S)-1-[5-(2-fluoro-4-methylsulfonylphenyl)pyrazin-2-yl]oxyethyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[(1S)-1-[5-(2-fluoro-4-methylsulfonylphenyl)pyrazin-2-yl]oxyethyl]piperidine-1-carboxylate (CID 24995896) is propan-2-yl 4-[(1S)-1-[5-(2-fluoro-4-methylsulfonylphenyl)pyrazin-2-yl]oxyethyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[(1S)-1-[5-(2-fluoro-4-methylsulfonylphenyl)pyrazin-2-yl]oxyethyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[(1S)-1-[5-(2-fluoro-4-methylsulfonylphenyl)pyrazin-2-yl]oxyethyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC([C@H](C)Oc2cnc(-c3ccc(S(C)(=O)=O)cc3F)cn2)CC1.
What is the InChIKey of propan-2-yl 4-[(1S)-1-[5-(2-fluoro-4-methylsulfonylphenyl)pyrazin-2-yl]oxyethyl]piperidine-1-carboxylate?
The InChIKey is SPLLBWOFJFSWES-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H28FN3O5S/c1-14(2)30-22(27)26-9-7-16(8-10-26)15(3)31-21-13-24-20(12-25-21)18-6-5-17(11-19(18)23)32(4,28)29/h5-6,11-16H,7-10H2,1-4H3/t15-/m0/s1.
What are the key properties of propan-2-yl 4-[(1S)-1-[5-(2-fluoro-4-methylsulfonylphenyl)pyrazin-2-yl]oxyethyl]piperidine-1-carboxylate?
propan-2-yl 4-[(1S)-1-[5-(2-fluoro-4-methylsulfonylphenyl)pyrazin-2-yl]oxyethyl]piperidine-1-carboxylate has a molecular weight of 465.55 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(1S)-1-[5-(2-fluoro-4-methylsulfonylphenyl)pyrazin-2-yl]oxyethyl]piperidine-1-carboxylate is sourced from PubChem (CID 24995896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).