3-methyl-1-(4-nitrophenoxy)carbonyl-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid

C21H19F3N2O6 — CID 90920597

IUPAC3-methyl-1-(4-nitrophenoxy)carbonyl-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CC(c2ccc(C(F)(F)F)cc2)CN(C(=O)Oc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C21H19F3N2O6/c1-20(18(27)28)10-14(13-2-4-15(5-3-13)21(22,23)24)11-25(12-20)19(29)32-17-8-6-16(7-9-17)26(30)31/h2-9,14H,10-12H2,1H3,(H,27,28)
InChIKeyWPZCHMLUIVAAMS-UHFFFAOYSA-N
MW452.39 g/mol
LogP4.69
Rot. Bonds4

About 3-methyl-1-(4-nitrophenoxy)carbonyl-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid

3-methyl-1-(4-nitrophenoxy)carbonyl-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid (PubChem CID 90920597) has the molecular formula C21H19F3N2O6 and a molecular weight of 452.39 g/mol. Its IUPAC name is 3-methyl-1-(4-nitrophenoxy)carbonyl-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(4-nitrophenoxy)carbonyl-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
PubChem CID90920597
Molecular FormulaC21H19F3N2O6
Molecular Weight452.39 g/mol
Exact Mass452.12
IUPAC Name3-methyl-1-(4-nitrophenoxy)carbonyl-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CC(c2ccc(C(F)(F)F)cc2)CN(C(=O)Oc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C21H19F3N2O6/c1-20(18(27)28)10-14(13-2-4-15(5-3-13)21(22,23)24)11-25(12-20)19(29)32-17-8-6-16(7-9-17)26(30)31/h2-9,14H,10-12H2,1H3,(H,27,28)
InChIKeyWPZCHMLUIVAAMS-UHFFFAOYSA-N
XLogP4.69
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-[4-(1,1-difluoroethyl)phenyl]-3-methyl-1-(4-nitrophenoxy)carbonylpiperidine-3-carboxylic acid
CID 90983652
(4-nitrophenyl) 3-fluoroazetidine-1-carboxylate
CID 165117552
(5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenyl-3-[4-(trifluoromethyl)phenoxy]piperidine-3-carboxylic acid
CID 59648064
(4-nitrophenyl) 3,5-dimethylpiperidine-1-carboxylate
CID 134299800
3-O-methyl 1-O-(4-nitrophenyl) 5-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]piperidine-1,3-dicarboxylate
CID 58116542
(4-nitrophenyl) 4-[ethyl(methyl)amino]piperidine-1-carboxylate
CID 59047422
(4-nitrophenyl) 4-(2-methylpyrimidin-5-yl)piperidine-1-carboxylate
CID 177160396
(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
1-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]aziridine
CID 89119970
(4-nitrophenyl) N-[4-(trifluoromethyl)anilino]carbamate
CID 59053946
(4-nitrophenyl) thiomorpholine-4-carboxylate
CID 58116495
(4-nitrophenyl) morpholine-4-carboxylate
CID 735624

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-nitrophenoxy)carbonyl-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(4-nitrophenoxy)carbonyl-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid (CID 90920597) is 3-methyl-1-(4-nitrophenoxy)carbonyl-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(4-nitrophenoxy)carbonyl-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(4-nitrophenoxy)carbonyl-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid is CC1(C(=O)O)CC(c2ccc(C(F)(F)F)cc2)CN(C(=O)Oc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 3-methyl-1-(4-nitrophenoxy)carbonyl-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid?
The InChIKey is WPZCHMLUIVAAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O6/c1-20(18(27)28)10-14(13-2-4-15(5-3-13)21(22,23)24)11-25(12-20)19(29)32-17-8-6-16(7-9-17)26(30)31/h2-9,14H,10-12H2,1H3,(H,27,28).
What are the key properties of 3-methyl-1-(4-nitrophenoxy)carbonyl-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid?
3-methyl-1-(4-nitrophenoxy)carbonyl-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid has a molecular weight of 452.39 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-nitrophenoxy)carbonyl-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 90920597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).