(4-nitrophenyl) 3-(3-ethoxy-1H-pyrazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate

C24H22F4N4O6 — CID 141402674

IUPAC(4-nitrophenyl) 3-(3-ethoxy-1H-pyrazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate
SMILESCCOc1cc(C2CC(c3ccc(OC(F)(F)F)c(F)c3)CN(C(=O)Oc3ccc([N+](=O)[O-])cc3)C2)[nH]n1
InChIInChI=1S/C24H22F4N4O6/c1-2-36-22-11-20(29-30-22)16-9-15(14-3-8-21(19(25)10-14)38-24(26,27)28)12-31(13-16)23(33)37-18-6-4-17(5-7-18)32(34)35/h3-8,10-11,15-16H,2,9,12-13H2,1H3,(H,29,30)
InChIKeyVQLSLHYBECUMIW-UHFFFAOYSA-N
MW538.45 g/mol
LogP5.53
Rot. Bonds7

About (4-nitrophenyl) 3-(3-ethoxy-1H-pyrazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate

(4-nitrophenyl) 3-(3-ethoxy-1H-pyrazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate (PubChem CID 141402674) has the molecular formula C24H22F4N4O6 and a molecular weight of 538.45 g/mol. Its IUPAC name is (4-nitrophenyl) 3-(3-ethoxy-1H-pyrazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 3-(3-ethoxy-1H-pyrazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate
PubChem CID141402674
Molecular FormulaC24H22F4N4O6
Molecular Weight538.45 g/mol
Exact Mass538.15
IUPAC Name(4-nitrophenyl) 3-(3-ethoxy-1H-pyrazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate
SMILESCCOc1cc(C2CC(c3ccc(OC(F)(F)F)c(F)c3)CN(C(=O)Oc3ccc([N+](=O)[O-])cc3)C2)[nH]n1
InChIInChI=1S/C24H22F4N4O6/c1-2-36-22-11-20(29-30-22)16-9-15(14-3-8-21(19(25)10-14)38-24(26,27)28)12-31(13-16)23(33)37-18-6-4-17(5-7-18)32(34)35/h3-8,10-11,15-16H,2,9,12-13H2,1H3,(H,29,30)
InChIKeyVQLSLHYBECUMIW-UHFFFAOYSA-N
XLogP5.53
TPSA119.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.45
LogP ≤ 55.53
H-Bond Donors ≤ 51
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

3-(3-ethoxy-1H-pyrazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine
CID 141402721
3-O-methyl 1-O-(4-nitrophenyl) 5-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]piperidine-1,3-dicarboxylate
CID 58116542
[3-(3-ethoxy-1H-pyrazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 141402680
(4-nitrophenyl) (1R,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene-14-carboxylate
CID 98209677
[3-(3-ethoxy-1H-pyrazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone
CID 141402726
(4-nitrophenyl) 3,5-dimethylpiperidine-1-carboxylate
CID 134299800
(4-nitrophenyl) 3-fluoroazetidine-1-carboxylate
CID 165117552
3-methyl-1-(4-nitrophenoxy)carbonyl-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 90920597
1-[3-(3-tert-butyl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 141241388
5-[4-(1,1-difluoroethyl)phenyl]-3-methyl-1-(4-nitrophenoxy)carbonylpiperidine-3-carboxylic acid
CID 90983652
1-[3-(3-propan-2-yl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 141241456
(4-nitrophenyl) 4-(2-methylpyrimidin-5-yl)piperidine-1-carboxylate
CID 177160396

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 3-(3-ethoxy-1H-pyrazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl) 3-(3-ethoxy-1H-pyrazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate (CID 141402674) is (4-nitrophenyl) 3-(3-ethoxy-1H-pyrazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 3-(3-ethoxy-1H-pyrazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) 3-(3-ethoxy-1H-pyrazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate is CCOc1cc(C2CC(c3ccc(OC(F)(F)F)c(F)c3)CN(C(=O)Oc3ccc([N+](=O)[O-])cc3)C2)[nH]n1.
What is the InChIKey of (4-nitrophenyl) 3-(3-ethoxy-1H-pyrazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate?
The InChIKey is VQLSLHYBECUMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N4O6/c1-2-36-22-11-20(29-30-22)16-9-15(14-3-8-21(19(25)10-14)38-24(26,27)28)12-31(13-16)23(33)37-18-6-4-17(5-7-18)32(34)35/h3-8,10-11,15-16H,2,9,12-13H2,1H3,(H,29,30).
What are the key properties of (4-nitrophenyl) 3-(3-ethoxy-1H-pyrazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate?
(4-nitrophenyl) 3-(3-ethoxy-1H-pyrazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate has a molecular weight of 538.45 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 3-(3-ethoxy-1H-pyrazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 141402674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).