tert-butyl N-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-3,3-difluorobutyl]carbamate

C25H30F2N4O6 — CID 156689927

IUPACtert-butyl N-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-3,3-difluorobutyl]carbamate
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C#CCOCC(F)(F)CCNC(=O)OC(C)(C)C)c21
InChIInChI=1S/C25H30F2N4O6/c1-24(2,3)37-22(34)28-13-12-25(26,27)15-36-14-6-8-16-7-5-9-17-20(16)30(4)23(35)31(17)18-10-11-19(32)29-21(18)33/h5,7,9,18H,10-15H2,1-4H3,(H,28,34)(H,29,32,33)
InChIKeyLRPSEYRBOSKHDD-UHFFFAOYSA-N
MW520.53 g/mol
LogP2.24
Rot. Bonds7

About tert-butyl N-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-3,3-difluorobutyl]carbamate

tert-butyl N-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-3,3-difluorobutyl]carbamate (PubChem CID 156689927) has the molecular formula C25H30F2N4O6 and a molecular weight of 520.53 g/mol. Its IUPAC name is tert-butyl N-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-3,3-difluorobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-3,3-difluorobutyl]carbamate
PubChem CID156689927
Molecular FormulaC25H30F2N4O6
Molecular Weight520.53 g/mol
Exact Mass520.21
IUPAC Nametert-butyl N-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-3,3-difluorobutyl]carbamate
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C#CCOCC(F)(F)CCNC(=O)OC(C)(C)C)c21
InChIInChI=1S/C25H30F2N4O6/c1-24(2,3)37-22(34)28-13-12-25(26,27)15-36-14-6-8-16-7-5-9-17-20(16)30(4)23(35)31(17)18-10-11-19(32)29-21(18)33/h5,7,9,18H,10-15H2,1-4H3,(H,28,34)(H,29,32,33)
InChIKeyLRPSEYRBOSKHDD-UHFFFAOYSA-N
XLogP2.24
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.53
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-3,3-difluorobutyl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-3,3-difluorobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-3,3-difluorobutyl]carbamate (CID 156689927) is tert-butyl N-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-3,3-difluorobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-3,3-difluorobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-3,3-difluorobutyl]carbamate is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C#CCOCC(F)(F)CCNC(=O)OC(C)(C)C)c21.
What is the InChIKey of tert-butyl N-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-3,3-difluorobutyl]carbamate?
The InChIKey is LRPSEYRBOSKHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N4O6/c1-24(2,3)37-22(34)28-13-12-25(26,27)15-36-14-6-8-16-7-5-9-17-20(16)30(4)23(35)31(17)18-10-11-19(32)29-21(18)33/h5,7,9,18H,10-15H2,1-4H3,(H,28,34)(H,29,32,33).
What are the key properties of tert-butyl N-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-3,3-difluorobutyl]carbamate?
tert-butyl N-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-3,3-difluorobutyl]carbamate has a molecular weight of 520.53 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-3,3-difluorobutyl]carbamate is sourced from PubChem (CID 156689927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).