1-[2-[(4-benzoylbenzoyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylic acid

C22H20F2N2O5 — CID 175438576

IUPAC1-[2-[(4-benzoylbenzoyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylic acid
SMILESO=C(NCC(=O)N1CC(F)(CF)CC1C(=O)O)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H20F2N2O5/c23-12-22(24)10-17(21(30)31)26(13-22)18(27)11-25-20(29)16-8-6-15(7-9-16)19(28)14-4-2-1-3-5-14/h1-9,17H,10-13H2,(H,25,29)(H,30,31)
InChIKeyLOKQFLYBNULZBY-UHFFFAOYSA-N
MW430.41 g/mol
LogP2.01
Rot. Bonds7

About 1-[2-[(4-benzoylbenzoyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylic acid

1-[2-[(4-benzoylbenzoyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylic acid (PubChem CID 175438576) has the molecular formula C22H20F2N2O5 and a molecular weight of 430.41 g/mol. Its IUPAC name is 1-[2-[(4-benzoylbenzoyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(4-benzoylbenzoyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylic acid
PubChem CID175438576
Molecular FormulaC22H20F2N2O5
Molecular Weight430.41 g/mol
Exact Mass430.13
IUPAC Name1-[2-[(4-benzoylbenzoyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylic acid
SMILESO=C(NCC(=O)N1CC(F)(CF)CC1C(=O)O)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H20F2N2O5/c23-12-22(24)10-17(21(30)31)26(13-22)18(27)11-25-20(29)16-8-6-15(7-9-16)19(28)14-4-2-1-3-5-14/h1-9,17H,10-13H2,(H,25,29)(H,30,31)
InChIKeyLOKQFLYBNULZBY-UHFFFAOYSA-N
XLogP2.01
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[2-[(4-benzoylbenzoyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-4-fluoro-4-(fluoromethyl)-1-[2-[(9-methyl-9H-fluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 169199425
(2S,4R)-4-fluoro-4-(methoxymethyl)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 163226255
benzyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-[(9-methyl-9H-fluorene-3-carbonyl)amino]acetyl]pyrrolidine-2-carboxylate
CID 169199415
(2S,4R)-4-fluoro-4-(hydroxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 163225288
(8S)-7-[2-(anthracene-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 169198633
(2S,4R)-1-[2-[(4-benzoylbenzoyl)amino]acetyl]-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide
CID 163225416
(2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-[(8-methoxy-8-oxooctoxy)methyl]pyrrolidine-2-carboxylic acid
CID 169197504
butyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate
CID 176760380
4-benzoyl-N-(2-oxoethyl)benzamide;4-ethoxy-4-methoxy-1-methylpyrrolidine-2-carboxylic acid
CID 163225980
(8S)-7-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 169197807
benzyl (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate
CID 170292614
(8S)-7-[2-[[4-(2-chloro-4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 170296331

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-benzoylbenzoyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[(4-benzoylbenzoyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylic acid (CID 175438576) is 1-[2-[(4-benzoylbenzoyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[(4-benzoylbenzoyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[(4-benzoylbenzoyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylic acid is O=C(NCC(=O)N1CC(F)(CF)CC1C(=O)O)c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of 1-[2-[(4-benzoylbenzoyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is LOKQFLYBNULZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O5/c23-12-22(24)10-17(21(30)31)26(13-22)18(27)11-25-20(29)16-8-6-15(7-9-16)19(28)14-4-2-1-3-5-14/h1-9,17H,10-13H2,(H,25,29)(H,30,31).
What are the key properties of 1-[2-[(4-benzoylbenzoyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylic acid?
1-[2-[(4-benzoylbenzoyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 430.41 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-benzoylbenzoyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175438576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).