1-[1-[2-ethenyl-4-nitro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]-4-methylpiperazine

C19H25F3N4O3 — CID 166872879

IUPAC1-[1-[2-ethenyl-4-nitro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]-4-methylpiperazine
SMILESC=Cc1cc([N+](=O)[O-])c(OC(F)(F)F)cc1N1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C19H25F3N4O3/c1-3-14-12-17(26(27)28)18(29-19(20,21)22)13-16(14)25-6-4-15(5-7-25)24-10-8-23(2)9-11-24/h3,12-13,15H,1,4-11H2,2H3
InChIKeyJYKFPHIPYUUINY-UHFFFAOYSA-N
MW414.43 g/mol
LogP3.35
Rot. Bonds5

About 1-[1-[2-ethenyl-4-nitro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]-4-methylpiperazine

1-[1-[2-ethenyl-4-nitro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]-4-methylpiperazine (PubChem CID 166872879) has the molecular formula C19H25F3N4O3 and a molecular weight of 414.43 g/mol. Its IUPAC name is 1-[1-[2-ethenyl-4-nitro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[1-[2-ethenyl-4-nitro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]-4-methylpiperazine
PubChem CID166872879
Molecular FormulaC19H25F3N4O3
Molecular Weight414.43 g/mol
Exact Mass414.19
IUPAC Name1-[1-[2-ethenyl-4-nitro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]-4-methylpiperazine
SMILESC=Cc1cc([N+](=O)[O-])c(OC(F)(F)F)cc1N1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C19H25F3N4O3/c1-3-14-12-17(26(27)28)18(29-19(20,21)22)13-16(14)25-6-4-15(5-7-25)24-10-8-23(2)9-11-24/h3,12-13,15H,1,4-11H2,2H3
InChIKeyJYKFPHIPYUUINY-UHFFFAOYSA-N
XLogP3.35
TPSA62.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine
CID 163617744
ethane;5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine;methane
CID 167595027
6-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]hex-5-yn-1-ol
CID 174174595
1-[1-(azetidin-3-yl)piperidin-4-yl]-4-[1-(5-methoxy-2-methyl-4-nitrophenyl)piperidin-4-yl]piperazine
CID 164853481
1-[1-[2-methoxy-4-nitro-5-(oxan-4-yl)phenyl]piperidin-4-yl]-4-methylpiperazine
CID 166710961
1-[1-(6-bromo-2-fluoro-3-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine
CID 155239876
1-[1-(3-bromo-6-methoxy-5-nitro-2-pyridinyl)piperidin-4-yl]-4-methylpiperazine
CID 166872823
tert-butyl 4-[1-(2-acetyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 168874453
5-(1-ethylpyrazol-4-yl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-[2-(1-ethylpyrazol-4-yl)-5-methoxy-4-nitrophenyl]piperidin-4-yl]-4-methylpiperazine;methanol
CID 167581665
1-[1-(5-ethoxy-2-ethyl-4-nitrophenyl)piperidin-4-yl]-4-methylsulfonylpiperazine
CID 59452759
1-[2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]-4-methylpiperazine
CID 58638493
CID 163933278
CID 163933278

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-ethenyl-4-nitro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]-4-methylpiperazine?
The IUPAC name of 1-[1-[2-ethenyl-4-nitro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]-4-methylpiperazine (CID 166872879) is 1-[1-[2-ethenyl-4-nitro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]-4-methylpiperazine.
What is the SMILES notation for 1-[1-[2-ethenyl-4-nitro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]-4-methylpiperazine?
The canonical SMILES for 1-[1-[2-ethenyl-4-nitro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]-4-methylpiperazine is C=Cc1cc([N+](=O)[O-])c(OC(F)(F)F)cc1N1CCC(N2CCN(C)CC2)CC1.
What is the InChIKey of 1-[1-[2-ethenyl-4-nitro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]-4-methylpiperazine?
The InChIKey is JYKFPHIPYUUINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4O3/c1-3-14-12-17(26(27)28)18(29-19(20,21)22)13-16(14)25-6-4-15(5-7-25)24-10-8-23(2)9-11-24/h3,12-13,15H,1,4-11H2,2H3.
What are the key properties of 1-[1-[2-ethenyl-4-nitro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]-4-methylpiperazine?
1-[1-[2-ethenyl-4-nitro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]-4-methylpiperazine has a molecular weight of 414.43 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-ethenyl-4-nitro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]-4-methylpiperazine is sourced from PubChem (CID 166872879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).