tert-butyl N-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]ethyl]piperidin-4-yl]carbamate

C28H42FN5O4 — CID 171637388

IUPACtert-butyl N-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]ethyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CCC2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)CC1
InChIInChI=1S/C28H42FN5O4/c1-28(2,3)38-27(37)31-20-11-14-33(15-12-20)13-8-19-9-16-34(17-10-19)24-6-4-21(18-22(24)29)30-23-5-7-25(35)32-26(23)36/h4,6,18-20,23,30H,5,7-17H2,1-3H3,(H,31,37)(H,32,35,36)
InChIKeyAPEZUWPPITYIAS-UHFFFAOYSA-N
MW531.67 g/mol
LogP3.64
Rot. Bonds7

About tert-butyl N-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]ethyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]ethyl]piperidin-4-yl]carbamate (PubChem CID 171637388) has the molecular formula C28H42FN5O4 and a molecular weight of 531.67 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]ethyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]ethyl]piperidin-4-yl]carbamate
PubChem CID171637388
Molecular FormulaC28H42FN5O4
Molecular Weight531.67 g/mol
Exact Mass531.32
IUPAC Nametert-butyl N-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]ethyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CCC2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)CC1
InChIInChI=1S/C28H42FN5O4/c1-28(2,3)38-27(37)31-20-11-14-33(15-12-20)13-8-19-9-16-34(17-10-19)24-6-4-21(18-22(24)29)30-23-5-7-25(35)32-26(23)36/h4,6,18-20,23,30H,5,7-17H2,1-3H3,(H,31,37)(H,32,35,36)
InChIKeyAPEZUWPPITYIAS-UHFFFAOYSA-N
XLogP3.64
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.67
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]ethyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]ethyl]piperidin-4-yl]carbamate (CID 171637388) is tert-butyl N-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]ethyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]ethyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]ethyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(CCC2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)CC1.
What is the InChIKey of tert-butyl N-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]ethyl]piperidin-4-yl]carbamate?
The InChIKey is APEZUWPPITYIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42FN5O4/c1-28(2,3)38-27(37)31-20-11-14-33(15-12-20)13-8-19-9-16-34(17-10-19)24-6-4-21(18-22(24)29)30-23-5-7-25(35)32-26(23)36/h4,6,18-20,23,30H,5,7-17H2,1-3H3,(H,31,37)(H,32,35,36).
What are the key properties of tert-butyl N-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]ethyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]ethyl]piperidin-4-yl]carbamate has a molecular weight of 531.67 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]ethyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 171637388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).