(2S)-1-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid

C25H21F2NO4 — CID 46926372

IUPAC(2S)-1-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cccc(COc2ccc(-c3ccc(F)cc3F)cc2)c1
InChIInChI=1S/C25H21F2NO4/c26-19-8-11-21(22(27)14-19)17-6-9-20(10-7-17)32-15-16-3-1-4-18(13-16)24(29)28-12-2-5-23(28)25(30)31/h1,3-4,6-11,13-14,23H,2,5,12,15H2,(H,30,31)/t23-/m0/s1
InChIKeyUMVRPUWDOFZKBQ-QHCPKHFHSA-N
MW437.44 g/mol
LogP4.90
Rot. Bonds6

About (2S)-1-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 46926372) has the molecular formula C25H21F2NO4 and a molecular weight of 437.44 g/mol. Its IUPAC name is (2S)-1-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID46926372
Molecular FormulaC25H21F2NO4
Molecular Weight437.44 g/mol
Exact Mass437.14
IUPAC Name(2S)-1-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cccc(COc2ccc(-c3ccc(F)cc3F)cc2)c1
InChIInChI=1S/C25H21F2NO4/c26-19-8-11-21(22(27)14-19)17-6-9-20(10-7-17)32-15-16-3-1-4-18(13-16)24(29)28-12-2-5-23(28)25(30)31/h1,3-4,6-11,13-14,23H,2,5,12,15H2,(H,30,31)/t23-/m0/s1
InChIKeyUMVRPUWDOFZKBQ-QHCPKHFHSA-N
XLogP4.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid (CID 46926372) is (2S)-1-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)c1cccc(COc2ccc(-c3ccc(F)cc3F)cc2)c1.
What is the InChIKey of (2S)-1-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UMVRPUWDOFZKBQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H21F2NO4/c26-19-8-11-21(22(27)14-19)17-6-9-20(10-7-17)32-15-16-3-1-4-18(13-16)24(29)28-12-2-5-23(28)25(30)31/h1,3-4,6-11,13-14,23H,2,5,12,15H2,(H,30,31)/t23-/m0/s1.
What are the key properties of (2S)-1-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 437.44 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 46926372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).