4-(3-pyrrolidin-1-ylpropyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid

C20H27F3N2O2 — CID 66772410

IUPAC4-(3-pyrrolidin-1-ylpropyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(CCCN2CCCC2)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H27F3N2O2/c21-20(22,23)17-6-3-5-16(15-17)19(7-4-12-24-10-1-2-11-24)8-13-25(14-9-19)18(26)27/h3,5-6,15H,1-2,4,7-14H2,(H,26,27)
InChIKeyDTQSVTKRUTXULU-UHFFFAOYSA-N
MW384.44 g/mol
LogP4.59
Rot. Bonds5

About 4-(3-pyrrolidin-1-ylpropyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid

4-(3-pyrrolidin-1-ylpropyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid (PubChem CID 66772410) has the molecular formula C20H27F3N2O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 4-(3-pyrrolidin-1-ylpropyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-pyrrolidin-1-ylpropyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
PubChem CID66772410
Molecular FormulaC20H27F3N2O2
Molecular Weight384.44 g/mol
Exact Mass384.20
IUPAC Name4-(3-pyrrolidin-1-ylpropyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(CCCN2CCCC2)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H27F3N2O2/c21-20(22,23)17-6-3-5-16(15-17)19(7-4-12-24-10-1-2-11-24)8-13-25(14-9-19)18(26)27/h3,5-6,15H,1-2,4,7-14H2,(H,26,27)
InChIKeyDTQSVTKRUTXULU-UHFFFAOYSA-N
XLogP4.59
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(3-pyrrolidin-1-ylpropyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-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

Frequently Asked Questions

What is the IUPAC name of 4-(3-pyrrolidin-1-ylpropyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-(3-pyrrolidin-1-ylpropyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid (CID 66772410) is 4-(3-pyrrolidin-1-ylpropyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(3-pyrrolidin-1-ylpropyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-(3-pyrrolidin-1-ylpropyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(CCCN2CCCC2)(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-(3-pyrrolidin-1-ylpropyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid?
The InChIKey is DTQSVTKRUTXULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2O2/c21-20(22,23)17-6-3-5-16(15-17)19(7-4-12-24-10-1-2-11-24)8-13-25(14-9-19)18(26)27/h3,5-6,15H,1-2,4,7-14H2,(H,26,27).
What are the key properties of 4-(3-pyrrolidin-1-ylpropyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid?
4-(3-pyrrolidin-1-ylpropyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid has a molecular weight of 384.44 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-pyrrolidin-1-ylpropyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 66772410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).