5-methyl-1-[2-[3-(trifluoromethyl)phenoxy]ethylcarbamoyl]piperidine-3-carboxylic acid

C17H21F3N2O4 — CID 122122309

IUPAC5-methyl-1-[2-[3-(trifluoromethyl)phenoxy]ethylcarbamoyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)NCCOc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H21F3N2O4/c1-11-7-12(15(23)24)10-22(9-11)16(25)21-5-6-26-14-4-2-3-13(8-14)17(18,19)20/h2-4,8,11-12H,5-7,9-10H2,1H3,(H,21,25)(H,23,24)
InChIKeyZSFISVJSRCUVNH-UHFFFAOYSA-N
MW374.36 g/mol
LogP2.84
Rot. Bonds5

About 5-methyl-1-[2-[3-(trifluoromethyl)phenoxy]ethylcarbamoyl]piperidine-3-carboxylic acid

5-methyl-1-[2-[3-(trifluoromethyl)phenoxy]ethylcarbamoyl]piperidine-3-carboxylic acid (PubChem CID 122122309) has the molecular formula C17H21F3N2O4 and a molecular weight of 374.36 g/mol. Its IUPAC name is 5-methyl-1-[2-[3-(trifluoromethyl)phenoxy]ethylcarbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[2-[3-(trifluoromethyl)phenoxy]ethylcarbamoyl]piperidine-3-carboxylic acid
PubChem CID122122309
Molecular FormulaC17H21F3N2O4
Molecular Weight374.36 g/mol
Exact Mass374.15
IUPAC Name5-methyl-1-[2-[3-(trifluoromethyl)phenoxy]ethylcarbamoyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)NCCOc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H21F3N2O4/c1-11-7-12(15(23)24)10-22(9-11)16(25)21-5-6-26-14-4-2-3-13(8-14)17(18,19)20/h2-4,8,11-12H,5-7,9-10H2,1H3,(H,21,25)(H,23,24)
InChIKeyZSFISVJSRCUVNH-UHFFFAOYSA-N
XLogP2.84
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122122695
1-[4-(4-fluorophenoxy)butylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122228
1-[[3-(2,2-difluoroethoxy)phenyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122618
5-methyl-1-[2-[6-(trifluoromethyl)-2-pyridinyl]ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122123950
N-[2-(3-fluorophenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 38336448
5-methyl-1-(2-phenylethylcarbamoyl)piperidine-3-carboxylic acid
CID 122121841
5-methyl-1-[3-(2-phenylethoxy)propylcarbamoyl]piperidine-3-carboxylic acid
CID 122122348
(3S,4S)-1-[3-(3-methoxyphenoxy)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122003015
5-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122123623
1-[(2-methoxy-2-phenylpropyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122124047
5-methyl-1-[3-(2-phenylmethoxyethoxy)propylcarbamoyl]piperidine-3-carboxylic acid
CID 122123416
1-[2-(3-methoxycarbonylphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123341

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[2-[3-(trifluoromethyl)phenoxy]ethylcarbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[2-[3-(trifluoromethyl)phenoxy]ethylcarbamoyl]piperidine-3-carboxylic acid (CID 122122309) is 5-methyl-1-[2-[3-(trifluoromethyl)phenoxy]ethylcarbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[2-[3-(trifluoromethyl)phenoxy]ethylcarbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[2-[3-(trifluoromethyl)phenoxy]ethylcarbamoyl]piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)NCCOc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 5-methyl-1-[2-[3-(trifluoromethyl)phenoxy]ethylcarbamoyl]piperidine-3-carboxylic acid?
The InChIKey is ZSFISVJSRCUVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O4/c1-11-7-12(15(23)24)10-22(9-11)16(25)21-5-6-26-14-4-2-3-13(8-14)17(18,19)20/h2-4,8,11-12H,5-7,9-10H2,1H3,(H,21,25)(H,23,24).
What are the key properties of 5-methyl-1-[2-[3-(trifluoromethyl)phenoxy]ethylcarbamoyl]piperidine-3-carboxylic acid?
5-methyl-1-[2-[3-(trifluoromethyl)phenoxy]ethylcarbamoyl]piperidine-3-carboxylic acid has a molecular weight of 374.36 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[2-[3-(trifluoromethyl)phenoxy]ethylcarbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122122309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).