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

C23H29F3N4O2 — CID 56658654

IUPACtert-butyl 4-[[[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC(c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1
InChIInChI=1S/C23H29F3N4O2/c1-22(2,3)32-21(31)30-12-8-16(9-13-30)14-29-20(19-15-27-10-11-28-19)17-4-6-18(7-5-17)23(24,25)26/h4-7,10-11,15-16,20,29H,8-9,12-14H2,1-3H3
InChIKeyHQXJMCAVWITYKO-UHFFFAOYSA-N
MW450.51 g/mol
LogP4.82
Rot. Bonds5

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

tert-butyl 4-[[[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 56658654) has the molecular formula C23H29F3N4O2 and a molecular weight of 450.51 g/mol. Its IUPAC name is tert-butyl 4-[[[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]amino]methyl]piperidine-1-carboxylate
PubChem CID56658654
Molecular FormulaC23H29F3N4O2
Molecular Weight450.51 g/mol
Exact Mass450.22
IUPAC Nametert-butyl 4-[[[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC(c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1
InChIInChI=1S/C23H29F3N4O2/c1-22(2,3)32-21(31)30-12-8-16(9-13-30)14-29-20(19-15-27-10-11-28-19)17-4-6-18(7-5-17)23(24,25)26/h4-7,10-11,15-16,20,29H,8-9,12-14H2,1-3H3
InChIKeyHQXJMCAVWITYKO-UHFFFAOYSA-N
XLogP4.82
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.82
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]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]amino]methyl]piperidine-1-carboxylate (CID 56658654) is tert-butyl 4-[[[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNC(c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1.
What is the InChIKey of tert-butyl 4-[[[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is HQXJMCAVWITYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4O2/c1-22(2,3)32-21(31)30-12-8-16(9-13-30)14-29-20(19-15-27-10-11-28-19)17-4-6-18(7-5-17)23(24,25)26/h4-7,10-11,15-16,20,29H,8-9,12-14H2,1-3H3.
What are the key properties of tert-butyl 4-[[[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 450.51 g/mol, XLogP of 4.82, 5 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]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 56658654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).