5-methyl-1-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylic acid

C18H21F3N2O4 — CID 122121265

IUPAC5-methyl-1-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C2CCN(c3cccc(OC(F)(F)F)c3)C2=O)C1
InChIInChI=1S/C18H21F3N2O4/c1-11-7-12(17(25)26)10-22(9-11)15-5-6-23(16(15)24)13-3-2-4-14(8-13)27-18(19,20)21/h2-4,8,11-12,15H,5-7,9-10H2,1H3,(H,25,26)
InChIKeyACJMOAJZINWVJK-UHFFFAOYSA-N
MW386.37 g/mol
LogP2.73
Rot. Bonds4

About 5-methyl-1-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylic acid

5-methyl-1-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylic acid (PubChem CID 122121265) has the molecular formula C18H21F3N2O4 and a molecular weight of 386.37 g/mol. Its IUPAC name is 5-methyl-1-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylic acid
PubChem CID122121265
Molecular FormulaC18H21F3N2O4
Molecular Weight386.37 g/mol
Exact Mass386.15
IUPAC Name5-methyl-1-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C2CCN(c3cccc(OC(F)(F)F)c3)C2=O)C1
InChIInChI=1S/C18H21F3N2O4/c1-11-7-12(17(25)26)10-22(9-11)15-5-6-23(16(15)24)13-3-2-4-14(8-13)27-18(19,20)21/h2-4,8,11-12,15H,5-7,9-10H2,1H3,(H,25,26)
InChIKeyACJMOAJZINWVJK-UHFFFAOYSA-N
XLogP2.73
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-methyl-1-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-(4-hydroxypiperidin-1-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 95904468
(3R)-3-[4-(4-hydroxybenzoyl)piperidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 96503326
5-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxylic acid
CID 122125387
3-amino-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 19710959
N-[(3S)-2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]cyclopropanecarboxamide
CID 95627572
N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-N-phenylformamide
CID 87780735
5-methyl-1-[2-(trifluoromethoxy)benzoyl]piperidine-3-carboxylic acid
CID 122117455
1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 66831918
1-[2-oxo-2-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]ethyl]cyclobutane-1-carboxylic acid
CID 167917563
methyl 2-[2-oxo-2-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]ethoxy]acetate
CID 139000528
2-(2-methoxyethylamino)-N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]acetamide
CID 119787510
(4-methylcyclohexyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 63409770

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylic acid (CID 122121265) is 5-methyl-1-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C2CCN(c3cccc(OC(F)(F)F)c3)C2=O)C1.
What is the InChIKey of 5-methyl-1-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylic acid?
The InChIKey is ACJMOAJZINWVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O4/c1-11-7-12(17(25)26)10-22(9-11)15-5-6-23(16(15)24)13-3-2-4-14(8-13)27-18(19,20)21/h2-4,8,11-12,15H,5-7,9-10H2,1H3,(H,25,26).
What are the key properties of 5-methyl-1-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylic acid?
5-methyl-1-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylic acid has a molecular weight of 386.37 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122121265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).