tert-butyl 4-[1-[4-nitro-3-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]piperazine-1-carboxylate

C22H31F3N4O5 — CID 59452658

IUPACtert-butyl 4-[1-[4-nitro-3-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CCN(c3ccc([N+](=O)[O-])c(OCC(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C22H31F3N4O5/c1-21(2,3)34-20(30)28-12-10-27(11-13-28)16-6-8-26(9-7-16)17-4-5-18(29(31)32)19(14-17)33-15-22(23,24)25/h4-5,14,16H,6-13,15H2,1-3H3
InChIKeyIWVPTRHHBAXZKC-UHFFFAOYSA-N
MW488.51 g/mol
LogP4.06
Rot. Bonds5

About tert-butyl 4-[1-[4-nitro-3-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[1-[4-nitro-3-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]piperazine-1-carboxylate (PubChem CID 59452658) has the molecular formula C22H31F3N4O5 and a molecular weight of 488.51 g/mol. Its IUPAC name is tert-butyl 4-[1-[4-nitro-3-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[4-nitro-3-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]piperazine-1-carboxylate
PubChem CID59452658
Molecular FormulaC22H31F3N4O5
Molecular Weight488.51 g/mol
Exact Mass488.22
IUPAC Nametert-butyl 4-[1-[4-nitro-3-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CCN(c3ccc([N+](=O)[O-])c(OCC(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C22H31F3N4O5/c1-21(2,3)34-20(30)28-12-10-27(11-13-28)16-6-8-26(9-7-16)17-4-5-18(29(31)32)19(14-17)33-15-22(23,24)25/h4-5,14,16H,6-13,15H2,1-3H3
InChIKeyIWVPTRHHBAXZKC-UHFFFAOYSA-N
XLogP4.06
TPSA88.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 58071495
tert-butyl 4-[1-(2-acetyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 168874453
tert-butyl 4-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 23081198
tert-butyl 4-[[1-(3-hydroxy-4-nitrophenyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 172591174
tert-butyl 4-(3-nitro-4-sulfanylphenyl)piperazine-1-carboxylate
CID 135198671
tert-butyl (1S,4S)-5-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66649755
tert-butyl 4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carboxylate
CID 68847847
tert-butyl 4-[1-(2-methyl-8-nitro-1-oxo-3,4-dihydroisoquinolin-5-yl)piperidin-4-yl]piperazine-1-carboxylate
CID 59849170
tert-butyl 4-(3-acetamido-4-nitrophenyl)piperazine-1-carboxylate
CID 166571535
tert-butyl 4-(3-methoxy-4-nitrobenzoyl)piperazine-1-carboxylate
CID 86725397
tert-butyl 4-[1-(4-cyanophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 139714834
tert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-1-carboxylate
CID 177318456

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[4-nitro-3-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[4-nitro-3-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]piperazine-1-carboxylate (CID 59452658) is tert-butyl 4-[1-[4-nitro-3-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[4-nitro-3-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[4-nitro-3-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2CCN(c3ccc([N+](=O)[O-])c(OCC(F)(F)F)c3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[1-[4-nitro-3-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]piperazine-1-carboxylate?
The InChIKey is IWVPTRHHBAXZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N4O5/c1-21(2,3)34-20(30)28-12-10-27(11-13-28)16-6-8-26(9-7-16)17-4-5-18(29(31)32)19(14-17)33-15-22(23,24)25/h4-5,14,16H,6-13,15H2,1-3H3.
What are the key properties of tert-butyl 4-[1-[4-nitro-3-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-[4-nitro-3-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]piperazine-1-carboxylate has a molecular weight of 488.51 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[4-nitro-3-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 59452658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).