1-[1-[3-ethenyl-5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]-4-methylpiperazine

C19H26F3N5O3 — CID 155233821

IUPAC1-[1-[3-ethenyl-5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]-4-methylpiperazine
SMILESC=Cc1cc([N+](=O)[O-])c(OCC(F)(F)F)nc1N1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C19H26F3N5O3/c1-3-14-12-16(27(28)29)18(30-13-19(20,21)22)23-17(14)26-6-4-15(5-7-26)25-10-8-24(2)9-11-25/h3,12,15H,1,4-11,13H2,2H3
InChIKeyHREXKOBNCKIBOF-UHFFFAOYSA-N
MW429.44 g/mol
LogP2.79
Rot. Bonds6

About 1-[1-[3-ethenyl-5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]-4-methylpiperazine

1-[1-[3-ethenyl-5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]-4-methylpiperazine (PubChem CID 155233821) has the molecular formula C19H26F3N5O3 and a molecular weight of 429.44 g/mol. Its IUPAC name is 1-[1-[3-ethenyl-5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[1-[3-ethenyl-5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]-4-methylpiperazine
PubChem CID155233821
Molecular FormulaC19H26F3N5O3
Molecular Weight429.44 g/mol
Exact Mass429.20
IUPAC Name1-[1-[3-ethenyl-5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]-4-methylpiperazine
SMILESC=Cc1cc([N+](=O)[O-])c(OCC(F)(F)F)nc1N1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C19H26F3N5O3/c1-3-14-12-16(27(28)29)18(30-13-19(20,21)22)23-17(14)26-6-4-15(5-7-26)25-10-8-24(2)9-11-25/h3,12,15H,1,4-11,13H2,2H3
InChIKeyHREXKOBNCKIBOF-UHFFFAOYSA-N
XLogP2.79
TPSA74.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 52.79
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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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-ethenyl-5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]-4-methylpiperazine?
The IUPAC name of 1-[1-[3-ethenyl-5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]-4-methylpiperazine (CID 155233821) is 1-[1-[3-ethenyl-5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]-4-methylpiperazine.
What is the SMILES notation for 1-[1-[3-ethenyl-5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]-4-methylpiperazine?
The canonical SMILES for 1-[1-[3-ethenyl-5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]-4-methylpiperazine is C=Cc1cc([N+](=O)[O-])c(OCC(F)(F)F)nc1N1CCC(N2CCN(C)CC2)CC1.
What is the InChIKey of 1-[1-[3-ethenyl-5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]-4-methylpiperazine?
The InChIKey is HREXKOBNCKIBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N5O3/c1-3-14-12-16(27(28)29)18(30-13-19(20,21)22)23-17(14)26-6-4-15(5-7-26)25-10-8-24(2)9-11-25/h3,12,15H,1,4-11,13H2,2H3.
What are the key properties of 1-[1-[3-ethenyl-5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]-4-methylpiperazine?
1-[1-[3-ethenyl-5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]-4-methylpiperazine has a molecular weight of 429.44 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-ethenyl-5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]-4-methylpiperazine is sourced from PubChem (CID 155233821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).