tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate

C37H48F2N6O8 — CID 146598778

IUPACtert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cn(C2CCC(CN3CCC(OCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)nc1C(F)F
InChIInChI=1S/C37H48F2N6O8/c1-37(2,3)53-36(50)40-26-21-44(42-31(26)32(38)39)23-10-8-22(9-11-23)20-43-16-14-24(15-17-43)51-18-5-19-52-28-7-4-6-25-30(28)35(49)45(34(25)48)27-12-13-29(46)41-33(27)47/h4,6-7,21-24,27,32H,5,8-20H2,1-3H3,(H,40,50)(H,41,46,47)
InChIKeyQSTITRQYJRNZPM-UHFFFAOYSA-N
MW742.82 g/mol
LogP5.25
Rot. Bonds12

About tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate

tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate (PubChem CID 146598778) has the molecular formula C37H48F2N6O8 and a molecular weight of 742.82 g/mol. Its IUPAC name is tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate
PubChem CID146598778
Molecular FormulaC37H48F2N6O8
Molecular Weight742.82 g/mol
Exact Mass742.35
IUPAC Nametert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cn(C2CCC(CN3CCC(OCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)nc1C(F)F
InChIInChI=1S/C37H48F2N6O8/c1-37(2,3)53-36(50)40-26-21-44(42-31(26)32(38)39)23-10-8-22(9-11-23)20-43-16-14-24(15-17-43)51-18-5-19-52-28-7-4-6-25-30(28)35(49)45(34(25)48)27-12-13-29(46)41-33(27)47/h4,6-7,21-24,27,32H,5,8-20H2,1-3H3,(H,40,50)(H,41,46,47)
InChIKeyQSTITRQYJRNZPM-UHFFFAOYSA-N
XLogP5.25
TPSA161.40 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.82
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate (CID 146598778) is tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate is CC(C)(C)OC(=O)Nc1cn(C2CCC(CN3CCC(OCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)nc1C(F)F.
What is the InChIKey of tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate?
The InChIKey is QSTITRQYJRNZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48F2N6O8/c1-37(2,3)53-36(50)40-26-21-44(42-31(26)32(38)39)23-10-8-22(9-11-23)20-43-16-14-24(15-17-43)51-18-5-19-52-28-7-4-6-25-30(28)35(49)45(34(25)48)27-12-13-29(46)41-33(27)47/h4,6-7,21-24,27,32H,5,8-20H2,1-3H3,(H,40,50)(H,41,46,47).
What are the key properties of tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate?
tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate has a molecular weight of 742.82 g/mol, XLogP of 5.25, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate is sourced from PubChem (CID 146598778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).