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

C55H75F4N7O11S2 — CID 157329941

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

tert-butyl 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxylate;4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)-N-(oxan-2-yloxy)piperidine-4-carboxamide (PubChem CID 157329941) has the molecular formula C55H75F4N7O11S2 and a molecular weight of 1150.37 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;4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)-N-(oxan-2-yloxy)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxylate;4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)-N-(oxan-2-yloxy)piperidine-4-carboxamide
• PubChem CID: 157329941
• Molecular Formula: C55H75F4N7O11S2
• Molecular Weight: 1150.37 g/mol
• Exact Mass: 1149.49
• IUPAC Name: tert-butyl 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxylate;4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)-N-(oxan-2-yloxy)piperidine-4-carboxamide
• SMILES: COCCN1CCC(C(=O)NOC2CCCCO2)(S(=O)(=O)c2ccc(-c3cnc(CCC(C)(F)F)cn3)cc2)CC1.COCCN1CCC(C(=O)OC(C)(C)C)(S(=O)(=O)c2ccc(-c3cnc(CCC(C)(F)F)cn3)cc2)CC1
• InChI: InChI=1S/C28H38F2N4O6S.C27H37F2N3O5S/c1-27(29,30)11-10-22-19-32-24(20-31-22)21-6-8-23(9-7-21)41(36,37)28(12-14-34(15-13-28)16-18-38-2)26(35)33-40-25-5-3-4-17-39-25;1-25(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/h6-9,19-20,25H,3-5,10-18H2,1-2H3,(H,33,35);6-9,18-19H,10-17H2,1-5H3
• InChIKey: BFEAZIINFNOWGN-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 218.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1150.37
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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;4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)-N-(oxan-2-yloxy)piperidine-4-carboxamide?

The IUPAC name of tert-butyl 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxylate;4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)-N-(oxan-2-yloxy)piperidine-4-carboxamide (CID 157329941) is tert-butyl 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxylate;4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)-N-(oxan-2-yloxy)piperidine-4-carboxamide.

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;4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)-N-(oxan-2-yloxy)piperidine-4-carboxamide?

The canonical SMILES for tert-butyl 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxylate;4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)-N-(oxan-2-yloxy)piperidine-4-carboxamide is COCCN1CCC(C(=O)NOC2CCCCO2)(S(=O)(=O)c2ccc(-c3cnc(CCC(C)(F)F)cn3)cc2)CC1.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;4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)-N-(oxan-2-yloxy)piperidine-4-carboxamide?

The InChIKey is BFEAZIINFNOWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F2N4O6S.C27H37F2N3O5S/c1-27(29,30)11-10-22-19-32-24(20-31-22)21-6-8-23(9-7-21)41(36,37)28(12-14-34(15-13-28)16-18-38-2)26(35)33-40-25-5-3-4-17-39-25;1-25(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/h6-9,19-20,25H,3-5,10-18H2,1-2H3,(H,33,35);6-9,18-19H,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;4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)-N-(oxan-2-yloxy)piperidine-4-carboxamide?

tert-butyl 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxylate;4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)-N-(oxan-2-yloxy)piperidine-4-carboxamide has a molecular weight of 1150.37 g/mol, XLogP of 7.89, 22 rotatable bonds, 1 hydrogen bond donors, and 17 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;4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-(2-methoxyethyl)-N-(oxan-2-yloxy)piperidine-4-carboxamide is sourced from PubChem (CID 157329941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).