sodium 6-oxo-6-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]hexanoate

C17H18F3N2NaO5 — CID 139001995

IUPACsodium 6-oxo-6-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]hexanoate
SMILESO=C([O-])CCCCC(=O)NC1CCN(c2cccc(OC(F)(F)F)c2)C1=O.[Na+]
InChIInChI=1S/C17H19F3N2O5.Na/c18-17(19,20)27-12-5-3-4-11(10-12)22-9-8-13(16(22)26)21-14(23)6-1-2-7-15(24)25;/h3-5,10,13H,1-2,6-9H2,(H,21,23)(H,24,25);/q;+1/p-1
InChIKeyXXQZYHJUPPBKTI-UHFFFAOYSA-M
MW410.32 g/mol
LogP-1.88
Rot. Bonds8

About sodium 6-oxo-6-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]hexanoate

sodium 6-oxo-6-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]hexanoate (PubChem CID 139001995) has the molecular formula C17H18F3N2NaO5 and a molecular weight of 410.32 g/mol. Its IUPAC name is sodium 6-oxo-6-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]hexanoate.

Molecular Properties

Compound Namesodium 6-oxo-6-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]hexanoate
PubChem CID139001995
Molecular FormulaC17H18F3N2NaO5
Molecular Weight410.32 g/mol
Exact Mass410.11
IUPAC Namesodium 6-oxo-6-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]hexanoate
SMILESO=C([O-])CCCCC(=O)NC1CCN(c2cccc(OC(F)(F)F)c2)C1=O.[Na+]
InChIInChI=1S/C17H19F3N2O5.Na/c18-17(19,20)27-12-5-3-4-11(10-12)22-9-8-13(16(22)26)21-14(23)6-1-2-7-15(24)25;/h3-5,10,13H,1-2,6-9H2,(H,21,23)(H,24,25);/q;+1/p-1
InChIKeyXXQZYHJUPPBKTI-UHFFFAOYSA-M
XLogP-1.88
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.32
LogP ≤ 5-1.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3S)-2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]cyclopropanecarboxamide
CID 95627572
sodium 5-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]carbamoyl]oxolane-2-carboxylate
CID 139010568
methyl 2-[2-oxo-2-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]ethoxy]acetate
CID 139000528
2-(2-methoxyethylamino)-N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]acetamide
CID 119787510
1-[2-oxo-2-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]ethyl]cyclobutane-1-carboxylic acid
CID 167917563
2-amino-3-methyl-N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]pentanamide
CID 119787502
(2S,5R)-5-(aminomethyl)-N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]oxolane-2-carboxamide;hydrochloride
CID 120793465
3-amino-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 19710959
5-amino-2-methyl-N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]benzamide;hydrochloride
CID 120633308
7-amino-N-[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]heptanamide;hydrochloride
CID 119814105
1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]urea
CID 146088616
6-methyl-N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-1H-indole-2-carboxamide
CID 102557214

Frequently Asked Questions

What is the IUPAC name of sodium 6-oxo-6-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]hexanoate?
The IUPAC name of sodium 6-oxo-6-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]hexanoate (CID 139001995) is sodium 6-oxo-6-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]hexanoate.
What is the SMILES notation for sodium 6-oxo-6-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]hexanoate?
The canonical SMILES for sodium 6-oxo-6-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]hexanoate is O=C([O-])CCCCC(=O)NC1CCN(c2cccc(OC(F)(F)F)c2)C1=O.[Na+].
What is the InChIKey of sodium 6-oxo-6-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]hexanoate?
The InChIKey is XXQZYHJUPPBKTI-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19F3N2O5.Na/c18-17(19,20)27-12-5-3-4-11(10-12)22-9-8-13(16(22)26)21-14(23)6-1-2-7-15(24)25;/h3-5,10,13H,1-2,6-9H2,(H,21,23)(H,24,25);/q;+1/p-1.
What are the key properties of sodium 6-oxo-6-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]hexanoate?
sodium 6-oxo-6-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]hexanoate has a molecular weight of 410.32 g/mol, XLogP of -1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-oxo-6-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]hexanoate is sourced from PubChem (CID 139001995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).