1-[3,5-bis(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride

C13H10ClF6NO3 — CID 88826214

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CC(=O)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C13H9F6NO3.ClH/c14-12(15,16)7-2-8(13(17,18)19)4-9(3-7)20-5-6(11(22)23)1-10(20)21;/h2-4,6H,1,5H2,(H,22,23);1H
InChIKeyAHILDRDIJKLOTA-UHFFFAOYSA-N
MW377.67 g/mol
LogP3.58
Rot. Bonds2

About 1-[3,5-bis(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride

1-[3,5-bis(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 88826214) has the molecular formula C13H10ClF6NO3 and a molecular weight of 377.67 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID88826214
Molecular FormulaC13H10ClF6NO3
Molecular Weight377.67 g/mol
Exact Mass377.03
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CC(=O)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C13H9F6NO3.ClH/c14-12(15,16)7-2-8(13(17,18)19)4-9(3-7)20-5-6(11(22)23)1-10(20)21;/h2-4,6H,1,5H2,(H,22,23);1H
InChIKeyAHILDRDIJKLOTA-UHFFFAOYSA-N
XLogP3.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.67
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-chloro-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 168698246
methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 168695124
1-[3-chloro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168692129
(3S)-1-(3,5-dichloro-4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076252
1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692144
1-(3,5-dichloro-4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 50874094
5-oxo-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxylic acid
CID 168691782
1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 50880512
(3S)-1-(4-bromo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94068718
(3S)-1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2304169
N-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 21230150
methyl 5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxylate
CID 168695126

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride (CID 88826214) is 1-[3,5-bis(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)C1CC(=O)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is AHILDRDIJKLOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F6NO3.ClH/c14-12(15,16)7-2-8(13(17,18)19)4-9(3-7)20-5-6(11(22)23)1-10(20)21;/h2-4,6H,1,5H2,(H,22,23);1H.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride?
1-[3,5-bis(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 377.67 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 88826214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).