[4-[4-[[3-carbamoyl-1-[4-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl] N-(2,2,2-trifluoroethyl)carbamate

C41H35F3N10O11 — CID 138694176

IUPAC[4-[4-[[3-carbamoyl-1-[4-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl] N-(2,2,2-trifluoroethyl)carbamate
SMILESNC(=O)c1nn(-c2ccc(C(=O)NCCOCCCc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)cc1NC(=O)c1coc(-c2ccnc(OC(=O)NCC(F)(F)F)c2)n1
InChIInChI=1S/C41H35F3N10O11/c42-41(43,44)20-48-40(62)65-31-17-23(11-12-46-31)37-50-28(19-64-37)35(58)49-27-18-53(52-32(27)33(45)56)24-6-4-22(5-7-24)34(57)47-13-15-63-14-1-2-21-3-8-25-26(16-21)39(61)54(38(25)60)29-9-10-30(55)51-36(29)59/h3-8,11-12,16-19,29H,1-2,9-10,13-15,20H2,(H2,45,56)(H,47,57)(H,48,62)(H,49,58)(H,51,55,59)
InChIKeyBWTPAKXPEKRRCB-UHFFFAOYSA-N
MW900.78 g/mol
LogP2.70
Rot. Bonds16

About [4-[4-[[3-carbamoyl-1-[4-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl] N-(2,2,2-trifluoroethyl)carbamate

[4-[4-[[3-carbamoyl-1-[4-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl] N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 138694176) has the molecular formula C41H35F3N10O11 and a molecular weight of 900.78 g/mol. Its IUPAC name is [4-[4-[[3-carbamoyl-1-[4-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl] N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Name[4-[4-[[3-carbamoyl-1-[4-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl] N-(2,2,2-trifluoroethyl)carbamate
PubChem CID138694176
Molecular FormulaC41H35F3N10O11
Molecular Weight900.78 g/mol
Exact Mass900.24
IUPAC Name[4-[4-[[3-carbamoyl-1-[4-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl] N-(2,2,2-trifluoroethyl)carbamate
SMILESNC(=O)c1nn(-c2ccc(C(=O)NCCOCCCc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)cc1NC(=O)c1coc(-c2ccnc(OC(=O)NCC(F)(F)F)c2)n1
InChIInChI=1S/C41H35F3N10O11/c42-41(43,44)20-48-40(62)65-31-17-23(11-12-46-31)37-50-28(19-64-37)35(58)49-27-18-53(52-32(27)33(45)56)24-6-4-22(5-7-24)34(57)47-13-15-63-14-1-2-21-3-8-25-26(16-21)39(61)54(38(25)60)29-9-10-30(55)51-36(29)59/h3-8,11-12,16-19,29H,1-2,9-10,13-15,20H2,(H2,45,56)(H,47,57)(H,48,62)(H,49,58)(H,51,55,59)
InChIKeyBWTPAKXPEKRRCB-UHFFFAOYSA-N
XLogP2.70
TPSA289.14 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.78
LogP ≤ 52.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [4-[4-[[3-carbamoyl-1-[4-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl] N-(2,2,2-trifluoroethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[[3-carbamoyl-1-[4-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl] N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of [4-[4-[[3-carbamoyl-1-[4-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl] N-(2,2,2-trifluoroethyl)carbamate (CID 138694176) is [4-[4-[[3-carbamoyl-1-[4-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl] N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for [4-[4-[[3-carbamoyl-1-[4-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl] N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for [4-[4-[[3-carbamoyl-1-[4-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl] N-(2,2,2-trifluoroethyl)carbamate is NC(=O)c1nn(-c2ccc(C(=O)NCCOCCCc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)cc1NC(=O)c1coc(-c2ccnc(OC(=O)NCC(F)(F)F)c2)n1.
What is the InChIKey of [4-[4-[[3-carbamoyl-1-[4-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl] N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is BWTPAKXPEKRRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35F3N10O11/c42-41(43,44)20-48-40(62)65-31-17-23(11-12-46-31)37-50-28(19-64-37)35(58)49-27-18-53(52-32(27)33(45)56)24-6-4-22(5-7-24)34(57)47-13-15-63-14-1-2-21-3-8-25-26(16-21)39(61)54(38(25)60)29-9-10-30(55)51-36(29)59/h3-8,11-12,16-19,29H,1-2,9-10,13-15,20H2,(H2,45,56)(H,47,57)(H,48,62)(H,49,58)(H,51,55,59).
What are the key properties of [4-[4-[[3-carbamoyl-1-[4-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl] N-(2,2,2-trifluoroethyl)carbamate?
[4-[4-[[3-carbamoyl-1-[4-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl] N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 900.78 g/mol, XLogP of 2.70, 16 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[3-carbamoyl-1-[4-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl] N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 138694176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).