tert-butyl 4-[[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate

C22H27F3N4O2 — CID 56669048

IUPACtert-butyl 4-[[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1
InChIInChI=1S/C22H27F3N4O2/c1-21(2,3)31-20(30)29-12-8-17(9-13-29)28-19(18-14-26-10-11-27-18)15-4-6-16(7-5-15)22(23,24)25/h4-7,10-11,14,17,19,28H,8-9,12-13H2,1-3H3
InChIKeyVPCYMUXBYLZXEB-UHFFFAOYSA-N
MW436.48 g/mol
LogP4.57
Rot. Bonds4

About tert-butyl 4-[[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate (PubChem CID 56669048) has the molecular formula C22H27F3N4O2 and a molecular weight of 436.48 g/mol. Its IUPAC name is tert-butyl 4-[[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate
PubChem CID56669048
Molecular FormulaC22H27F3N4O2
Molecular Weight436.48 g/mol
Exact Mass436.21
IUPAC Nametert-butyl 4-[[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1
InChIInChI=1S/C22H27F3N4O2/c1-21(2,3)31-20(30)29-12-8-17(9-13-29)28-19(18-14-26-10-11-27-18)15-4-6-16(7-5-15)22(23,24)25/h4-7,10-11,14,17,19,28H,8-9,12-13H2,1-3H3
InChIKeyVPCYMUXBYLZXEB-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 4-[[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate (CID 56669048) is tert-butyl 4-[[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1.
What is the InChIKey of tert-butyl 4-[[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate?
The InChIKey is VPCYMUXBYLZXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O2/c1-21(2,3)31-20(30)29-12-8-17(9-13-29)28-19(18-14-26-10-11-27-18)15-4-6-16(7-5-15)22(23,24)25/h4-7,10-11,14,17,19,28H,8-9,12-13H2,1-3H3.
What are the key properties of tert-butyl 4-[[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate 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 4-[[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 56669048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).