1-[2-[3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]-2-oxoethyl]phenoxy]acetyl]pyrrolidine-2-carboxylic acid

C27H23F2NO5 — CID 59637650

IUPAC1-[2-[3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]-2-oxoethyl]phenoxy]acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(Cc1cccc(OCC(=O)N2CCCC2C(=O)O)c1)c1cc(-c2cccc(F)c2)ccc1F
InChIInChI=1S/C27H23F2NO5/c28-20-6-2-5-18(14-20)19-9-10-23(29)22(15-19)25(31)13-17-4-1-7-21(12-17)35-16-26(32)30-11-3-8-24(30)27(33)34/h1-2,4-7,9-10,12,14-15,24H,3,8,11,13,16H2,(H,33,34)
InChIKeyKTFRHKACWSBKTH-UHFFFAOYSA-N
MW479.48 g/mol
LogP4.51
Rot. Bonds8

About 1-[2-[3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]-2-oxoethyl]phenoxy]acetyl]pyrrolidine-2-carboxylic acid

1-[2-[3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]-2-oxoethyl]phenoxy]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 59637650) has the molecular formula C27H23F2NO5 and a molecular weight of 479.48 g/mol. Its IUPAC name is 1-[2-[3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]-2-oxoethyl]phenoxy]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]-2-oxoethyl]phenoxy]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID59637650
Molecular FormulaC27H23F2NO5
Molecular Weight479.48 g/mol
Exact Mass479.15
IUPAC Name1-[2-[3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]-2-oxoethyl]phenoxy]acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(Cc1cccc(OCC(=O)N2CCCC2C(=O)O)c1)c1cc(-c2cccc(F)c2)ccc1F
InChIInChI=1S/C27H23F2NO5/c28-20-6-2-5-18(14-20)19-9-10-23(29)22(15-19)25(31)13-17-4-1-7-21(12-17)35-16-26(32)30-11-3-8-24(30)27(33)34/h1-2,4-7,9-10,12,14-15,24H,3,8,11,13,16H2,(H,33,34)
InChIKeyKTFRHKACWSBKTH-UHFFFAOYSA-N
XLogP4.51
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-[3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]-2-oxoethyl]phenoxy]acetyl]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

(2S)-1-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 52933065
{[3-(4',5'-Difluoro-2'-methoxy-biphenyl-4-yloxymethyl)-benzoyl]-methyl-amino}-acetic acid
CID 52933306
(2S)-1-[3-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 71565560
(2S)-1-[3-[[4-(2H-chromen-8-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 71565631
(2S)-1-[3-[[4-(4-fluoro-2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 71565632
(2S)-1-[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 71565705
(2S)-1-[3-[[4-(6,7-difluoro-1-benzofuran-5-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 71565843
2-[[3-[[4-(5-Fluoro-2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-methylamino]acetic acid
CID 71565845
(2S)-1-[3-[[4-(2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 89555407
(2S)-1-[3-[[4-(6-fluoro-2H-chromen-8-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 89555410
(2S)-1-[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)-2-fluorophenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 89555411
1-[3-({[3',4'-difluoro-5'-(2-hydroxypropoxy) biphenyl-4-yl]oxy}methyl)benzoyl]-L-proline
CID 89555413

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]-2-oxoethyl]phenoxy]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]-2-oxoethyl]phenoxy]acetyl]pyrrolidine-2-carboxylic acid (CID 59637650) is 1-[2-[3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]-2-oxoethyl]phenoxy]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]-2-oxoethyl]phenoxy]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]-2-oxoethyl]phenoxy]acetyl]pyrrolidine-2-carboxylic acid is O=C(Cc1cccc(OCC(=O)N2CCCC2C(=O)O)c1)c1cc(-c2cccc(F)c2)ccc1F.
What is the InChIKey of 1-[2-[3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]-2-oxoethyl]phenoxy]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KTFRHKACWSBKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2NO5/c28-20-6-2-5-18(14-20)19-9-10-23(29)22(15-19)25(31)13-17-4-1-7-21(12-17)35-16-26(32)30-11-3-8-24(30)27(33)34/h1-2,4-7,9-10,12,14-15,24H,3,8,11,13,16H2,(H,33,34).
What are the key properties of 1-[2-[3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]-2-oxoethyl]phenoxy]acetyl]pyrrolidine-2-carboxylic acid?
1-[2-[3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]-2-oxoethyl]phenoxy]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 479.48 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]-2-oxoethyl]phenoxy]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59637650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).