tert-butyl N-[1-[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate

C22H27F3N4O2 — CID 56662300

IUPACtert-butyl N-[1-[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1
InChIInChI=1S/C22H27F3N4O2/c1-21(2,3)31-20(30)28-17-8-12-29(13-9-17)19(18-14-26-10-11-27-18)15-4-6-16(7-5-15)22(23,24)25/h4-7,10-11,14,17,19H,8-9,12-13H2,1-3H3,(H,28,30)
InChIKeyYZPPFMNTCZRJLG-UHFFFAOYSA-N
MW436.48 g/mol
LogP4.57
Rot. Bonds4

About tert-butyl N-[1-[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate (PubChem CID 56662300) has the molecular formula C22H27F3N4O2 and a molecular weight of 436.48 g/mol. Its IUPAC name is tert-butyl N-[1-[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
PubChem CID56662300
Molecular FormulaC22H27F3N4O2
Molecular Weight436.48 g/mol
Exact Mass436.21
IUPAC Nametert-butyl N-[1-[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1
InChIInChI=1S/C22H27F3N4O2/c1-21(2,3)31-20(30)28-17-8-12-29(13-9-17)19(18-14-26-10-11-27-18)15-4-6-16(7-5-15)22(23,24)25/h4-7,10-11,14,17,19H,8-9,12-13H2,1-3H3,(H,28,30)
InChIKeyYZPPFMNTCZRJLG-UHFFFAOYSA-N
XLogP4.57
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 54.57
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-[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate (CID 56662300) is tert-butyl N-[1-[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1.
What is the InChIKey of tert-butyl N-[1-[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate?
The InChIKey is YZPPFMNTCZRJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O2/c1-21(2,3)31-20(30)28-17-8-12-29(13-9-17)19(18-14-26-10-11-27-18)15-4-6-16(7-5-15)22(23,24)25/h4-7,10-11,14,17,19H,8-9,12-13H2,1-3H3,(H,28,30).
What are the key properties of tert-butyl N-[1-[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate has a molecular weight of 436.48 g/mol, XLogP of 4.57, 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-[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 56662300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).