1-[2-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride

C16H18ClF3N2O3 — CID 119904485

IUPAC1-[2-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCN(C2CCN(c3ccc(C(F)(F)F)cc3)C2=O)C1
InChIInChI=1S/C16H17F3N2O3.ClH/c17-16(18,19)11-1-3-12(4-2-11)21-8-6-13(14(21)22)20-7-5-10(9-20)15(23)24;/h1-4,10,13H,5-9H2,(H,23,24);1H
InChIKeyLTQZJINRZNBFBX-UHFFFAOYSA-N
MW378.78 g/mol
LogP2.64
Rot. Bonds3

About 1-[2-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride

1-[2-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 119904485) has the molecular formula C16H18ClF3N2O3 and a molecular weight of 378.78 g/mol. Its IUPAC name is 1-[2-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[2-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID119904485
Molecular FormulaC16H18ClF3N2O3
Molecular Weight378.78 g/mol
Exact Mass378.10
IUPAC Name1-[2-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCN(C2CCN(c3ccc(C(F)(F)F)cc3)C2=O)C1
InChIInChI=1S/C16H17F3N2O3.ClH/c17-16(18,19)11-1-3-12(4-2-11)21-8-6-13(14(21)22)20-7-5-10(9-20)15(23)24;/h1-4,10,13H,5-9H2,(H,23,24);1H
InChIKeyLTQZJINRZNBFBX-UHFFFAOYSA-N
XLogP2.64
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.78
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(hydroxymethyl)piperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 111122665
1-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119905150
4-[4-[2-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperazin-1-yl]benzamide
CID 86969741
(3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 154498751
1-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]piperidine-4-carboxylic acid;hydrochloride
CID 119908410
(6aS,8S)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid
CID 172542995
1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63007152
1-[3-[4-(trifluoromethyl)phenyl]but-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 126767347
1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid
CID 63030803
(2R)-1-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylic acid
CID 135081163
3-(4-cyclopropyltriazol-1-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 167776819
1-chloro-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid
CID 172543367

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-[2-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride (CID 119904485) is 1-[2-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[2-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[2-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCN(C2CCN(c3ccc(C(F)(F)F)cc3)C2=O)C1.
What is the InChIKey of 1-[2-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is LTQZJINRZNBFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O3.ClH/c17-16(18,19)11-1-3-12(4-2-11)21-8-6-13(14(21)22)20-7-5-10(9-20)15(23)24;/h1-4,10,13H,5-9H2,(H,23,24);1H.
What are the key properties of 1-[2-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride?
1-[2-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 378.78 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 119904485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).