2-oxo-2-[1-[4-oxo-4-[N-[[4-(trifluoromethyl)phenyl]methyl]anilino]butanoyl]pyrrolidin-2-yl]acetic acid

C24H23F3N2O5 — CID 57126391

IUPAC2-oxo-2-[1-[4-oxo-4-[N-[[4-(trifluoromethyl)phenyl]methyl]anilino]butanoyl]pyrrolidin-2-yl]acetic acid
SMILESO=C(O)C(=O)C1CCCN1C(=O)CCC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C24H23F3N2O5/c25-24(26,27)17-10-8-16(9-11-17)15-29(18-5-2-1-3-6-18)21(31)13-12-20(30)28-14-4-7-19(28)22(32)23(33)34/h1-3,5-6,8-11,19H,4,7,12-15H2,(H,33,34)
InChIKeyYVKQIALUULYLJT-UHFFFAOYSA-N
MW476.45 g/mol
LogP3.66
Rot. Bonds8

About 2-oxo-2-[1-[4-oxo-4-[N-[[4-(trifluoromethyl)phenyl]methyl]anilino]butanoyl]pyrrolidin-2-yl]acetic acid

2-oxo-2-[1-[4-oxo-4-[N-[[4-(trifluoromethyl)phenyl]methyl]anilino]butanoyl]pyrrolidin-2-yl]acetic acid (PubChem CID 57126391) has the molecular formula C24H23F3N2O5 and a molecular weight of 476.45 g/mol. Its IUPAC name is 2-oxo-2-[1-[4-oxo-4-[N-[[4-(trifluoromethyl)phenyl]methyl]anilino]butanoyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-oxo-2-[1-[4-oxo-4-[N-[[4-(trifluoromethyl)phenyl]methyl]anilino]butanoyl]pyrrolidin-2-yl]acetic acid
PubChem CID57126391
Molecular FormulaC24H23F3N2O5
Molecular Weight476.45 g/mol
Exact Mass476.16
IUPAC Name2-oxo-2-[1-[4-oxo-4-[N-[[4-(trifluoromethyl)phenyl]methyl]anilino]butanoyl]pyrrolidin-2-yl]acetic acid
SMILESO=C(O)C(=O)C1CCCN1C(=O)CCC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C24H23F3N2O5/c25-24(26,27)17-10-8-16(9-11-17)15-29(18-5-2-1-3-6-18)21(31)13-12-20(30)28-14-4-7-19(28)22(32)23(33)34/h1-3,5-6,8-11,19H,4,7,12-15H2,(H,33,34)
InChIKeyYVKQIALUULYLJT-UHFFFAOYSA-N
XLogP3.66
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 119355979
(2S)-1-[4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]pyrrolidine-2-carboxylic acid
CID 67909577
ethyl 2-[(2S)-1-[4-(N-benzylanilino)-4-oxobutanoyl]pyrrolidin-2-yl]-2-hydroxyacetate
CID 15660918
(2R)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylic acid
CID 78920281
phenyl-[[4-(trifluoromethyl)phenyl]methyl]carbamic acid;2,2,2-trifluoroacetic acid
CID 158988561
3-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-3-oxopropanoic acid
CID 15660947
2-methylpropyl 2-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoacetate
CID 15660983
1-[2-methyl-2-[4-[[methyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]phenyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 68677707
(2S)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]pyrrolidine-2-carboxylic acid
CID 11290073
N-benzyl-4-oxo-N-phenyl-4-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]butanamide
CID 67693372
4-[(2S)-2-formylpyrrolidin-1-yl]-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 14674735
ethyl 2-[(2S)-1-[4-[(4-chlorophenyl)methyl-methylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoacetate
CID 15660944

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[1-[4-oxo-4-[N-[[4-(trifluoromethyl)phenyl]methyl]anilino]butanoyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-oxo-2-[1-[4-oxo-4-[N-[[4-(trifluoromethyl)phenyl]methyl]anilino]butanoyl]pyrrolidin-2-yl]acetic acid (CID 57126391) is 2-oxo-2-[1-[4-oxo-4-[N-[[4-(trifluoromethyl)phenyl]methyl]anilino]butanoyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-oxo-2-[1-[4-oxo-4-[N-[[4-(trifluoromethyl)phenyl]methyl]anilino]butanoyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-oxo-2-[1-[4-oxo-4-[N-[[4-(trifluoromethyl)phenyl]methyl]anilino]butanoyl]pyrrolidin-2-yl]acetic acid is O=C(O)C(=O)C1CCCN1C(=O)CCC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of 2-oxo-2-[1-[4-oxo-4-[N-[[4-(trifluoromethyl)phenyl]methyl]anilino]butanoyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is YVKQIALUULYLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O5/c25-24(26,27)17-10-8-16(9-11-17)15-29(18-5-2-1-3-6-18)21(31)13-12-20(30)28-14-4-7-19(28)22(32)23(33)34/h1-3,5-6,8-11,19H,4,7,12-15H2,(H,33,34).
What are the key properties of 2-oxo-2-[1-[4-oxo-4-[N-[[4-(trifluoromethyl)phenyl]methyl]anilino]butanoyl]pyrrolidin-2-yl]acetic acid?
2-oxo-2-[1-[4-oxo-4-[N-[[4-(trifluoromethyl)phenyl]methyl]anilino]butanoyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 476.45 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[1-[4-oxo-4-[N-[[4-(trifluoromethyl)phenyl]methyl]anilino]butanoyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 57126391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).