1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine

C16H16F4N4O3 — CID 133450947

IUPAC1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine
SMILESCOc1cc(N2CCCC(n3ccc(C(F)(F)F)n3)C2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16F4N4O3/c1-27-14-8-12(11(17)7-13(14)24(25)26)22-5-2-3-10(9-22)23-6-4-15(21-23)16(18,19)20/h4,6-8,10H,2-3,5,9H2,1H3
InChIKeyCHEWMBPGDJUMJT-UHFFFAOYSA-N
MW388.32 g/mol
LogP3.80
Rot. Bonds4

About 1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine

1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine (PubChem CID 133450947) has the molecular formula C16H16F4N4O3 and a molecular weight of 388.32 g/mol. Its IUPAC name is 1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine.

Molecular Properties

Compound Name1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine
PubChem CID133450947
Molecular FormulaC16H16F4N4O3
Molecular Weight388.32 g/mol
Exact Mass388.12
IUPAC Name1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine
SMILESCOc1cc(N2CCCC(n3ccc(C(F)(F)F)n3)C2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16F4N4O3/c1-27-14-8-12(11(17)7-13(14)24(25)26)22-5-2-3-10(9-22)23-6-4-15(21-23)16(18,19)20/h4,6-8,10H,2-3,5,9H2,1H3
InChIKeyCHEWMBPGDJUMJT-UHFFFAOYSA-N
XLogP3.80
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.32
LogP ≤ 53.80
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

(3S)-1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-pyrazol-1-ylpiperidine
CID 97332344
methyl 2-chloro-5-nitro-4-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]benzoate
CID 133450812
(3R)-1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-amine
CID 107260557
1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine
CID 133450828
[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-yl]methanamine
CID 107260440
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]azepane
CID 133454425
3-bromo-5-nitro-2-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyridine
CID 133450840
1-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylpyrrolidin-3-amine
CID 107260518
1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-methylpiperidin-4-amine
CID 107260510
1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-4-amine
CID 107260420
3-nitro-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]imidazo[1,2-b]pyridazine
CID 133450922
N-(2,4-dimethoxyphenyl)-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrimidin-4-amine
CID 133450786

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine?
The IUPAC name of 1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine (CID 133450947) is 1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine.
What is the SMILES notation for 1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine?
The canonical SMILES for 1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine is COc1cc(N2CCCC(n3ccc(C(F)(F)F)n3)C2)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine?
The InChIKey is CHEWMBPGDJUMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F4N4O3/c1-27-14-8-12(11(17)7-13(14)24(25)26)22-5-2-3-10(9-22)23-6-4-15(21-23)16(18,19)20/h4,6-8,10H,2-3,5,9H2,1H3.
What are the key properties of 1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine?
1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine has a molecular weight of 388.32 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine is sourced from PubChem (CID 133450947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).