tert-butyl N-[2-[4-[2-(3-fluoro-4-pyridinyl)ethyl]piperazin-1-yl]-2-oxoethyl]-N-phenylcarbamate

C24H31FN4O3 — CID 22321731

IUPACtert-butyl N-[2-[4-[2-(3-fluoro-4-pyridinyl)ethyl]piperazin-1-yl]-2-oxoethyl]-N-phenylcarbamate
SMILESCC(C)(C)OC(=O)N(CC(=O)N1CCN(CCc2ccncc2F)CC1)c1ccccc1
InChIInChI=1S/C24H31FN4O3/c1-24(2,3)32-23(31)29(20-7-5-4-6-8-20)18-22(30)28-15-13-27(14-16-28)12-10-19-9-11-26-17-21(19)25/h4-9,11,17H,10,12-16,18H2,1-3H3
InChIKeyYCINSBPUXQGDDO-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.35
Rot. Bonds6

About tert-butyl N-[2-[4-[2-(3-fluoro-4-pyridinyl)ethyl]piperazin-1-yl]-2-oxoethyl]-N-phenylcarbamate

tert-butyl N-[2-[4-[2-(3-fluoro-4-pyridinyl)ethyl]piperazin-1-yl]-2-oxoethyl]-N-phenylcarbamate (PubChem CID 22321731) has the molecular formula C24H31FN4O3 and a molecular weight of 442.54 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[2-(3-fluoro-4-pyridinyl)ethyl]piperazin-1-yl]-2-oxoethyl]-N-phenylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[2-(3-fluoro-4-pyridinyl)ethyl]piperazin-1-yl]-2-oxoethyl]-N-phenylcarbamate
PubChem CID22321731
Molecular FormulaC24H31FN4O3
Molecular Weight442.54 g/mol
Exact Mass442.24
IUPAC Nametert-butyl N-[2-[4-[2-(3-fluoro-4-pyridinyl)ethyl]piperazin-1-yl]-2-oxoethyl]-N-phenylcarbamate
SMILESCC(C)(C)OC(=O)N(CC(=O)N1CCN(CCc2ccncc2F)CC1)c1ccccc1
InChIInChI=1S/C24H31FN4O3/c1-24(2,3)32-23(31)29(20-7-5-4-6-8-20)18-22(30)28-15-13-27(14-16-28)12-10-19-9-11-26-17-21(19)25/h4-9,11,17H,10,12-16,18H2,1-3H3
InChIKeyYCINSBPUXQGDDO-UHFFFAOYSA-N
XLogP3.35
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[2-(3-fluoro-4-pyridinyl)ethyl]piperazin-1-yl]-2-oxoethyl]-N-phenylcarbamate?
The IUPAC name of tert-butyl N-[2-[4-[2-(3-fluoro-4-pyridinyl)ethyl]piperazin-1-yl]-2-oxoethyl]-N-phenylcarbamate (CID 22321731) is tert-butyl N-[2-[4-[2-(3-fluoro-4-pyridinyl)ethyl]piperazin-1-yl]-2-oxoethyl]-N-phenylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[2-(3-fluoro-4-pyridinyl)ethyl]piperazin-1-yl]-2-oxoethyl]-N-phenylcarbamate?
The canonical SMILES for tert-butyl N-[2-[4-[2-(3-fluoro-4-pyridinyl)ethyl]piperazin-1-yl]-2-oxoethyl]-N-phenylcarbamate is CC(C)(C)OC(=O)N(CC(=O)N1CCN(CCc2ccncc2F)CC1)c1ccccc1.
What is the InChIKey of tert-butyl N-[2-[4-[2-(3-fluoro-4-pyridinyl)ethyl]piperazin-1-yl]-2-oxoethyl]-N-phenylcarbamate?
The InChIKey is YCINSBPUXQGDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O3/c1-24(2,3)32-23(31)29(20-7-5-4-6-8-20)18-22(30)28-15-13-27(14-16-28)12-10-19-9-11-26-17-21(19)25/h4-9,11,17H,10,12-16,18H2,1-3H3.
What are the key properties of tert-butyl N-[2-[4-[2-(3-fluoro-4-pyridinyl)ethyl]piperazin-1-yl]-2-oxoethyl]-N-phenylcarbamate?
tert-butyl N-[2-[4-[2-(3-fluoro-4-pyridinyl)ethyl]piperazin-1-yl]-2-oxoethyl]-N-phenylcarbamate has a molecular weight of 442.54 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[2-(3-fluoro-4-pyridinyl)ethyl]piperazin-1-yl]-2-oxoethyl]-N-phenylcarbamate is sourced from PubChem (CID 22321731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).