3-(pyrrolidin-1-ylmethyl)-4-[2-[2-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylic acid;hydrochloride

C19H25ClF3N3O3 — CID 70163949

IUPAC3-(pyrrolidin-1-ylmethyl)-4-[2-[2-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)N1CCN(C(=O)Cc2ccccc2C(F)(F)F)C(CN2CCCC2)C1
InChIInChI=1S/C19H24F3N3O3.ClH/c20-19(21,22)16-6-2-1-5-14(16)11-17(26)25-10-9-24(18(27)28)13-15(25)12-23-7-3-4-8-23;/h1-2,5-6,15H,3-4,7-13H2,(H,27,28);1H
InChIKeyWWDPTICZICQDCT-UHFFFAOYSA-N
MW435.87 g/mol
LogP2.96
Rot. Bonds4

About 3-(pyrrolidin-1-ylmethyl)-4-[2-[2-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylic acid;hydrochloride

3-(pyrrolidin-1-ylmethyl)-4-[2-[2-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylic acid;hydrochloride (PubChem CID 70163949) has the molecular formula C19H25ClF3N3O3 and a molecular weight of 435.87 g/mol. Its IUPAC name is 3-(pyrrolidin-1-ylmethyl)-4-[2-[2-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-(pyrrolidin-1-ylmethyl)-4-[2-[2-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylic acid;hydrochloride
PubChem CID70163949
Molecular FormulaC19H25ClF3N3O3
Molecular Weight435.87 g/mol
Exact Mass435.15
IUPAC Name3-(pyrrolidin-1-ylmethyl)-4-[2-[2-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)N1CCN(C(=O)Cc2ccccc2C(F)(F)F)C(CN2CCCC2)C1
InChIInChI=1S/C19H24F3N3O3.ClH/c20-19(21,22)16-6-2-1-5-14(16)11-17(26)25-10-9-24(18(27)28)13-15(25)12-23-7-3-4-8-23;/h1-2,5-6,15H,3-4,7-13H2,(H,27,28);1H
InChIKeyWWDPTICZICQDCT-UHFFFAOYSA-N
XLogP2.96
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.87
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(pyrrolidin-1-ylmethyl)-4-[2-[2-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylic acid;hydrochloride?
The IUPAC name of 3-(pyrrolidin-1-ylmethyl)-4-[2-[2-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylic acid;hydrochloride (CID 70163949) is 3-(pyrrolidin-1-ylmethyl)-4-[2-[2-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-(pyrrolidin-1-ylmethyl)-4-[2-[2-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylic acid;hydrochloride?
The canonical SMILES for 3-(pyrrolidin-1-ylmethyl)-4-[2-[2-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylic acid;hydrochloride is Cl.O=C(O)N1CCN(C(=O)Cc2ccccc2C(F)(F)F)C(CN2CCCC2)C1.
What is the InChIKey of 3-(pyrrolidin-1-ylmethyl)-4-[2-[2-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylic acid;hydrochloride?
The InChIKey is WWDPTICZICQDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O3.ClH/c20-19(21,22)16-6-2-1-5-14(16)11-17(26)25-10-9-24(18(27)28)13-15(25)12-23-7-3-4-8-23;/h1-2,5-6,15H,3-4,7-13H2,(H,27,28);1H.
What are the key properties of 3-(pyrrolidin-1-ylmethyl)-4-[2-[2-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylic acid;hydrochloride?
3-(pyrrolidin-1-ylmethyl)-4-[2-[2-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylic acid;hydrochloride has a molecular weight of 435.87 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrrolidin-1-ylmethyl)-4-[2-[2-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 70163949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).