1-[4-nitro-3-(trifluoromethyl)phenyl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine

C22H18F6N4O2 — CID 5188566

IUPAC1-[4-nitro-3-(trifluoromethyl)phenyl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine
SMILESO=[N+]([O-])c1ccc(N2CCC(c3cc(-c4cccc(C(F)(F)F)c4)n[nH]3)CC2)cc1C(F)(F)F
InChIInChI=1S/C22H18F6N4O2/c23-21(24,25)15-3-1-2-14(10-15)19-12-18(29-30-19)13-6-8-31(9-7-13)16-4-5-20(32(33)34)17(11-16)22(26,27)28/h1-5,10-13H,6-9H2,(H,29,30)
InChIKeyCRJJLXMCHFKVKQ-UHFFFAOYSA-N
MW484.40 g/mol
LogP6.41
Rot. Bonds4

About 1-[4-nitro-3-(trifluoromethyl)phenyl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine

1-[4-nitro-3-(trifluoromethyl)phenyl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine (PubChem CID 5188566) has the molecular formula C22H18F6N4O2 and a molecular weight of 484.40 g/mol. Its IUPAC name is 1-[4-nitro-3-(trifluoromethyl)phenyl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine.

Molecular Properties

Compound Name1-[4-nitro-3-(trifluoromethyl)phenyl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine
PubChem CID5188566
Molecular FormulaC22H18F6N4O2
Molecular Weight484.40 g/mol
Exact Mass484.13
IUPAC Name1-[4-nitro-3-(trifluoromethyl)phenyl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine
SMILESO=[N+]([O-])c1ccc(N2CCC(c3cc(-c4cccc(C(F)(F)F)c4)n[nH]3)CC2)cc1C(F)(F)F
InChIInChI=1S/C22H18F6N4O2/c23-21(24,25)15-3-1-2-14(10-15)19-12-18(29-30-19)13-6-8-31(9-7-13)16-4-5-20(32(33)34)17(11-16)22(26,27)28/h1-5,10-13H,6-9H2,(H,29,30)
InChIKeyCRJJLXMCHFKVKQ-UHFFFAOYSA-N
XLogP6.41
TPSA75.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.40
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-nitro-3-(trifluoromethyl)phenyl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine?
The IUPAC name of 1-[4-nitro-3-(trifluoromethyl)phenyl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine (CID 5188566) is 1-[4-nitro-3-(trifluoromethyl)phenyl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine.
What is the SMILES notation for 1-[4-nitro-3-(trifluoromethyl)phenyl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine?
The canonical SMILES for 1-[4-nitro-3-(trifluoromethyl)phenyl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine is O=[N+]([O-])c1ccc(N2CCC(c3cc(-c4cccc(C(F)(F)F)c4)n[nH]3)CC2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-nitro-3-(trifluoromethyl)phenyl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine?
The InChIKey is CRJJLXMCHFKVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6N4O2/c23-21(24,25)15-3-1-2-14(10-15)19-12-18(29-30-19)13-6-8-31(9-7-13)16-4-5-20(32(33)34)17(11-16)22(26,27)28/h1-5,10-13H,6-9H2,(H,29,30).
What are the key properties of 1-[4-nitro-3-(trifluoromethyl)phenyl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine?
1-[4-nitro-3-(trifluoromethyl)phenyl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine has a molecular weight of 484.40 g/mol, XLogP of 6.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-nitro-3-(trifluoromethyl)phenyl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine is sourced from PubChem (CID 5188566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).