tert-butyl 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxylate

C27H37F2N3O5S — CID 58623237

IUPACtert-butyl 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxylate
SMILESCOCCN1CCC(C(=O)OC(C)(C)C)(S(=O)(=O)c2ccc(-c3cnc(CCC(C)(F)F)cn3)cc2)CC1
InChIInChI=1S/C27H37F2N3O5S/c1-25(2,3)37-24(33)27(12-14-32(15-13-27)16-17-36-5)38(34,35)22-8-6-20(7-9-22)23-19-30-21(18-31-23)10-11-26(4,28)29/h6-9,18-19H,10-17H2,1-5H3
InChIKeyPXYJDRBTMAVGPY-UHFFFAOYSA-N
MW553.67 g/mol
LogP4.33
Rot. Bonds10

About tert-butyl 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxylate

tert-butyl 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxylate (PubChem CID 58623237) has the molecular formula C27H37F2N3O5S and a molecular weight of 553.67 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxylate
PubChem CID58623237
Molecular FormulaC27H37F2N3O5S
Molecular Weight553.67 g/mol
Exact Mass553.24
IUPAC Nametert-butyl 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxylate
SMILESCOCCN1CCC(C(=O)OC(C)(C)C)(S(=O)(=O)c2ccc(-c3cnc(CCC(C)(F)F)cn3)cc2)CC1
InChIInChI=1S/C27H37F2N3O5S/c1-25(2,3)37-24(33)27(12-14-32(15-13-27)16-17-36-5)38(34,35)22-8-6-20(7-9-22)23-19-30-21(18-31-23)10-11-26(4,28)29/h6-9,18-19H,10-17H2,1-5H3
InChIKeyPXYJDRBTMAVGPY-UHFFFAOYSA-N
XLogP4.33
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.67
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

N-hydroxy-4-[4-[5-(4,4,4-trifluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide
CID 10390098
N-hydroxy-4-[4-[5-(3,3,3-trifluoropropyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide
CID 10411874
N-hydroxy-1-(2-methoxyethyl)-4-[4-[5-(4,4,4-trifluorobutyl)pyridin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
CID 10414622
1-ethyl-N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
CID 10414809
N-hydroxy-1-(2-methoxyethyl)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
CID 10483043
4-({4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl}sulfonyl)-N-hydroxytetrahydro-2H-pyran-4-carboxamide hydrochloride
CID 11540461
4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 11540462
N-hydroxy-4-({4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl}sulfonyl)tetrahydro-2H-pyran-4-carboxamide Hydrochloride
CID 11613633
N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide
CID 11613634
N-hydroxy-4-({4-[5-(4,4,4-trifluorobutyl)pyrazin-2-yl]phenyl}sulfonyl)tetrahydro-2H-pyran-4-carboxamide Hydrochloride
CID 11720395
1-Methylethyl 4-[(1S)-1-({5-[2-fluoro-4-(methylsulfonyl)phenyl]-2-pyrazinyl}oxy)ethyl]-1-piperidinecarboxylate
CID 24995896
Propan-2-yl 4-[[5-(2-fluoro-4-methylsulfonylphenyl)pyrazin-2-yl]methyl-methylamino]piperidine-1-carboxylate
CID 44206117

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxylate?
The IUPAC name of tert-butyl 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxylate (CID 58623237) is tert-butyl 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxylate is COCCN1CCC(C(=O)OC(C)(C)C)(S(=O)(=O)c2ccc(-c3cnc(CCC(C)(F)F)cn3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxylate?
The InChIKey is PXYJDRBTMAVGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F2N3O5S/c1-25(2,3)37-24(33)27(12-14-32(15-13-27)16-17-36-5)38(34,35)22-8-6-20(7-9-22)23-19-30-21(18-31-23)10-11-26(4,28)29/h6-9,18-19H,10-17H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxylate?
tert-butyl 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxylate has a molecular weight of 553.67 g/mol, XLogP of 4.33, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxylate is sourced from PubChem (CID 58623237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).