tert-butyl N-[1-[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]piperidin-4-yl]carbamate

C21H26F2N4O2 — CID 56672509

IUPACtert-butyl N-[1-[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(c2cnccn2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C21H26F2N4O2/c1-21(2,3)29-20(28)26-15-6-10-27(11-7-15)19(18-13-24-8-9-25-18)16-5-4-14(22)12-17(16)23/h4-5,8-9,12-13,15,19H,6-7,10-11H2,1-3H3,(H,26,28)
InChIKeySMONWSZCPIORLD-UHFFFAOYSA-N
MW404.46 g/mol
LogP3.83
Rot. Bonds4

About tert-butyl N-[1-[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]piperidin-4-yl]carbamate (PubChem CID 56672509) has the molecular formula C21H26F2N4O2 and a molecular weight of 404.46 g/mol. Its IUPAC name is tert-butyl N-[1-[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]piperidin-4-yl]carbamate
PubChem CID56672509
Molecular FormulaC21H26F2N4O2
Molecular Weight404.46 g/mol
Exact Mass404.20
IUPAC Nametert-butyl N-[1-[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(c2cnccn2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C21H26F2N4O2/c1-21(2,3)29-20(28)26-15-6-10-27(11-7-15)19(18-13-24-8-9-25-18)16-5-4-14(22)12-17(16)23/h4-5,8-9,12-13,15,19H,6-7,10-11H2,1-3H3,(H,26,28)
InChIKeySMONWSZCPIORLD-UHFFFAOYSA-N
XLogP3.83
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]piperidin-4-yl]carbamate (CID 56672509) is tert-butyl N-[1-[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(c2cnccn2)c2ccc(F)cc2F)CC1.
What is the InChIKey of tert-butyl N-[1-[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]piperidin-4-yl]carbamate?
The InChIKey is SMONWSZCPIORLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O2/c1-21(2,3)29-20(28)26-15-6-10-27(11-7-15)19(18-13-24-8-9-25-18)16-5-4-14(22)12-17(16)23/h4-5,8-9,12-13,15,19H,6-7,10-11H2,1-3H3,(H,26,28).
What are the key properties of tert-butyl N-[1-[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]piperidin-4-yl]carbamate has a molecular weight of 404.46 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 56672509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).