1-methyl-4-[1-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]piperazine

C17H24F3N5O3 — CID 162618577

IUPAC1-methyl-4-[1-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]piperazine
SMILESCN1CCN(C2CCN(c3ccc([N+](=O)[O-])c(OCC(F)(F)F)n3)CC2)CC1
InChIInChI=1S/C17H24F3N5O3/c1-22-8-10-23(11-9-22)13-4-6-24(7-5-13)15-3-2-14(25(26)27)16(21-15)28-12-17(18,19)20/h2-3,13H,4-12H2,1H3
InChIKeyOLMSXNKJQHAVEL-UHFFFAOYSA-N
MW403.41 g/mol
LogP2.15
Rot. Bonds5

About 1-methyl-4-[1-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]piperazine

1-methyl-4-[1-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]piperazine (PubChem CID 162618577) has the molecular formula C17H24F3N5O3 and a molecular weight of 403.41 g/mol. Its IUPAC name is 1-methyl-4-[1-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[1-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]piperazine
PubChem CID162618577
Molecular FormulaC17H24F3N5O3
Molecular Weight403.41 g/mol
Exact Mass403.18
IUPAC Name1-methyl-4-[1-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]piperazine
SMILESCN1CCN(C2CCN(c3ccc([N+](=O)[O-])c(OCC(F)(F)F)n3)CC2)CC1
InChIInChI=1S/C17H24F3N5O3/c1-22-8-10-23(11-9-22)13-4-6-24(7-5-13)15-3-2-14(25(26)27)16(21-15)28-12-17(18,19)20/h2-3,13H,4-12H2,1H3
InChIKeyOLMSXNKJQHAVEL-UHFFFAOYSA-N
XLogP2.15
TPSA74.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 52.15
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

3-(6-Methoxy-3-nitro-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane
CID 134789778
2-N-[2-(dimethylamino)ethyl]-2-N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine
CID 118861409
N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)pyridin-3-yl]acetamide
CID 129239766
N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridin-2-amine
CID 67356964
[6-(4-Methylpiperazin-1-yl)-3-nitro-2-pyridinyl] 2,2,2-trifluoroacetate
CID 68696436
6-isopropoxy-3-nitro-N-(2,2,2-trifluoroethyl)pyridin-2-amine
CID 90427196
1-[4-[5-Amino-6-(2,2,2-trifluoroethoxy)pyridin-2-yl]piperazin-1-yl]ethanone
CID 118253022
2-[4-[5-Amino-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperazin-1-yl]acetaldehyde
CID 118256474
N-(2-fluoroethyl)-3-nitro-6-propan-2-yloxypyridin-2-amine
CID 118699450
tert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)pyridin-3-yl]carbamate
CID 118861418
[6-[2-(Dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamic acid
CID 129239793
6-(2,2-difluoroethoxy)-2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-nitropyridine-2,3-diamine
CID 130205878

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[1-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]piperazine?
The IUPAC name of 1-methyl-4-[1-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]piperazine (CID 162618577) is 1-methyl-4-[1-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]piperazine.
What is the SMILES notation for 1-methyl-4-[1-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]piperazine?
The canonical SMILES for 1-methyl-4-[1-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]piperazine is CN1CCN(C2CCN(c3ccc([N+](=O)[O-])c(OCC(F)(F)F)n3)CC2)CC1.
What is the InChIKey of 1-methyl-4-[1-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]piperazine?
The InChIKey is OLMSXNKJQHAVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N5O3/c1-22-8-10-23(11-9-22)13-4-6-24(7-5-13)15-3-2-14(25(26)27)16(21-15)28-12-17(18,19)20/h2-3,13H,4-12H2,1H3.
What are the key properties of 1-methyl-4-[1-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]piperazine?
1-methyl-4-[1-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]piperazine has a molecular weight of 403.41 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[1-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]piperazine is sourced from PubChem (CID 162618577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).