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

C22H31F3N4O4 — CID 177301053

IUPACtert-butyl 4-[[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2CCN(c3ccc([N+](=O)[O-])cc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C22H31F3N4O4/c1-21(2,3)33-20(30)28-8-6-16(7-9-28)15-26-10-12-27(13-11-26)19-5-4-17(29(31)32)14-18(19)22(23,24)25/h4-5,14,16H,6-13,15H2,1-3H3
InChIKeyDTRMFMYREIMHBW-UHFFFAOYSA-N
MW472.51 g/mol
LogP4.38
Rot. Bonds4

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

tert-butyl 4-[[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 177301053) has the molecular formula C22H31F3N4O4 and a molecular weight of 472.51 g/mol. Its IUPAC name is tert-butyl 4-[[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID177301053
Molecular FormulaC22H31F3N4O4
Molecular Weight472.51 g/mol
Exact Mass472.23
IUPAC Nametert-butyl 4-[[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2CCN(c3ccc([N+](=O)[O-])cc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C22H31F3N4O4/c1-21(2,3)33-20(30)28-8-6-16(7-9-28)15-26-10-12-27(13-11-26)19-5-4-17(29(31)32)14-18(19)22(23,24)25/h4-5,14,16H,6-13,15H2,1-3H3
InChIKeyDTRMFMYREIMHBW-UHFFFAOYSA-N
XLogP4.38
TPSA79.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 11632794
tert-butyl 4-[[4-(5-methoxy-2-methyl-4-nitrophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 164853490
ethane;1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-amine
CID 145278846
tert-butyl 4-[(5-nitroindol-1-yl)methyl]piperidine-1-carboxylate
CID 68669952
tert-butyl 4-[(2-methyl-4-nitrophenyl)methyl]piperidine-1-carboxylate
CID 172578298
1-(azepan-1-yl)-2-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 55987366
tert-butyl 4-[[4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate
CID 140860823
benzyl 4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 130303006
tert-butyl 4-[[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 171474596
tert-butyl 4-[[1-(3-hydroxy-4-nitrophenyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 172591174
tert-butyl 3-[(6-nitro-2,3-dihydroindol-1-yl)methyl]pyrrolidine-1-carboxylate
CID 10936945
tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 113080122

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate (CID 177301053) is tert-butyl 4-[[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN2CCN(c3ccc([N+](=O)[O-])cc3C(F)(F)F)CC2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is DTRMFMYREIMHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N4O4/c1-21(2,3)33-20(30)28-8-6-16(7-9-28)15-26-10-12-27(13-11-26)19-5-4-17(29(31)32)14-18(19)22(23,24)25/h4-5,14,16H,6-13,15H2,1-3H3.
What are the key properties of tert-butyl 4-[[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 472.51 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 177301053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).