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

C19H26F3N5O3 — CID 175355209

IUPAC1-[1-[3-ethenyl-5-nitro-6-(1,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]-4-methylpiperazine
SMILESC=Cc1cc([N+](=O)[O-])c(OC(F)C(F)F)nc1N1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C19H26F3N5O3/c1-3-13-12-15(27(28)29)19(30-17(22)16(20)21)23-18(13)26-6-4-14(5-7-26)25-10-8-24(2)9-11-25/h3,12,14,16-17H,1,4-11H2,2H3
InChIKeyQHRIJSAFUCWJKH-UHFFFAOYSA-N
MW429.44 g/mol
LogP2.79
Rot. Bonds7

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

1-[1-[3-ethenyl-5-nitro-6-(1,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]-4-methylpiperazine (PubChem CID 175355209) 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-(1,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[1-[3-ethenyl-5-nitro-6-(1,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]-4-methylpiperazine
PubChem CID175355209
Molecular FormulaC19H26F3N5O3
Molecular Weight429.44 g/mol
Exact Mass429.20
IUPAC Name1-[1-[3-ethenyl-5-nitro-6-(1,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]-4-methylpiperazine
SMILESC=Cc1cc([N+](=O)[O-])c(OC(F)C(F)F)nc1N1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C19H26F3N5O3/c1-3-13-12-15(27(28)29)19(30-17(22)16(20)21)23-18(13)26-6-4-14(5-7-26)25-10-8-24(2)9-11-25/h3,12,14,16-17H,1,4-11H2,2H3
InChIKeyQHRIJSAFUCWJKH-UHFFFAOYSA-N
XLogP2.79
TPSA74.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
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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Related Compounds

2-N-[2-(dimethylamino)ethyl]-2-N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine
CID 118861409
2-{4-[3-(3,5-Difluorophenyl)prop-2-yn-1-ylidene]piperidin-1-yl}-6-methoxy-3-nitropyridine
CID 25181921
5-Methyl-3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinamine
CID 59429814
6-(2,2-Difluoroethoxy)-5-methyl-3-nitro-2-pyridineamine
CID 59429835
[6-(4-Methylpiperazin-1-yl)-3-nitro-2-pyridinyl] 2,2,2-trifluoroacetate
CID 68696436
2-N-[2-(dimethylamino)ethyl]-4-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine
CID 129239737
6-(2,2-difluoroethoxy)-2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-nitropyridine-2,3-diamine
CID 130205878
N'-[3-(benzhydrylideneamino)-6-(2,2-difluoroethoxy)-5-nitropyridin-2-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 130205907
N'-[3-bromo-6-(2,2-difluoroethoxy)-5-nitropyridin-2-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 130205975
N-[6-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-nitropyridin-3-yl]prop-2-enamide
CID 130206028
N'-[6-(2,2-difluoroethoxy)-5-nitropyridin-2-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 130206217
6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2,2-dimethyl-5-nitro-3H-furo[2,3-b]pyridine
CID 139461628

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-ethenyl-5-nitro-6-(1,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]-4-methylpiperazine?
The IUPAC name of 1-[1-[3-ethenyl-5-nitro-6-(1,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]-4-methylpiperazine (CID 175355209) is 1-[1-[3-ethenyl-5-nitro-6-(1,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]-4-methylpiperazine.
What is the SMILES notation for 1-[1-[3-ethenyl-5-nitro-6-(1,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]-4-methylpiperazine?
The canonical SMILES for 1-[1-[3-ethenyl-5-nitro-6-(1,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]-4-methylpiperazine is C=Cc1cc([N+](=O)[O-])c(OC(F)C(F)F)nc1N1CCC(N2CCN(C)CC2)CC1.
What is the InChIKey of 1-[1-[3-ethenyl-5-nitro-6-(1,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]-4-methylpiperazine?
The InChIKey is QHRIJSAFUCWJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N5O3/c1-3-13-12-15(27(28)29)19(30-17(22)16(20)21)23-18(13)26-6-4-14(5-7-26)25-10-8-24(2)9-11-25/h3,12,14,16-17H,1,4-11H2,2H3.
What are the key properties of 1-[1-[3-ethenyl-5-nitro-6-(1,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]-4-methylpiperazine?
1-[1-[3-ethenyl-5-nitro-6-(1,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]-4-methylpiperazine has a molecular weight of 429.44 g/mol, XLogP of 2.79, 7 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-(1,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]-4-methylpiperazine is sourced from PubChem (CID 175355209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).