1-[4-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]pyrazole-3-carboxylic acid

C21H23F3N4O4 — CID 135384241

IUPAC1-[4-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(C(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3N3CCCC3)CC2)n1
InChIInChI=1S/C21H23F3N4O4/c22-21(23,24)14-3-4-18(17(13-14)26-8-1-2-9-26)32-15-5-10-27(11-6-15)20(31)28-12-7-16(25-28)19(29)30/h3-4,7,12-13,15H,1-2,5-6,8-11H2,(H,29,30)
InChIKeyPPFXLLRMHWVWEM-UHFFFAOYSA-N
MW452.43 g/mol
LogP3.71
Rot. Bonds4

About 1-[4-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]pyrazole-3-carboxylic acid

1-[4-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]pyrazole-3-carboxylic acid (PubChem CID 135384241) has the molecular formula C21H23F3N4O4 and a molecular weight of 452.43 g/mol. Its IUPAC name is 1-[4-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]pyrazole-3-carboxylic acid
PubChem CID135384241
Molecular FormulaC21H23F3N4O4
Molecular Weight452.43 g/mol
Exact Mass452.17
IUPAC Name1-[4-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(C(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3N3CCCC3)CC2)n1
InChIInChI=1S/C21H23F3N4O4/c22-21(23,24)14-3-4-18(17(13-14)26-8-1-2-9-26)32-15-5-10-27(11-6-15)20(31)28-12-7-16(25-28)19(29)30/h3-4,7,12-13,15H,1-2,5-6,8-11H2,(H,29,30)
InChIKeyPPFXLLRMHWVWEM-UHFFFAOYSA-N
XLogP3.71
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]pyrazole-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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[4-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]pyrazole-3-carboxylic acid (CID 135384241) is 1-[4-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[4-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[4-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]pyrazole-3-carboxylic acid is O=C(O)c1ccn(C(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3N3CCCC3)CC2)n1.
What is the InChIKey of 1-[4-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]pyrazole-3-carboxylic acid?
The InChIKey is PPFXLLRMHWVWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O4/c22-21(23,24)14-3-4-18(17(13-14)26-8-1-2-9-26)32-15-5-10-27(11-6-15)20(31)28-12-7-16(25-28)19(29)30/h3-4,7,12-13,15H,1-2,5-6,8-11H2,(H,29,30).
What are the key properties of 1-[4-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]pyrazole-3-carboxylic acid?
1-[4-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]pyrazole-3-carboxylic acid has a molecular weight of 452.43 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 135384241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).