(2S)-1-[3-[[4-(4,5-difluoro-2-methylphenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid

C26H23F2NO4 — CID 52914999

IUPAC(2S)-1-[3-[[4-(4,5-difluoro-2-methylphenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N3CCC[C@H]3C(=O)O)c2)cc1
InChIInChI=1S/C26H23F2NO4/c1-16-12-22(27)23(28)14-21(16)18-7-9-20(10-8-18)33-15-17-4-2-5-19(13-17)25(30)29-11-3-6-24(29)26(31)32/h2,4-5,7-10,12-14,24H,3,6,11,15H2,1H3,(H,31,32)/t24-/m0/s1
InChIKeyVMPBMKGNRFVLRF-DEOSSOPVSA-N
MW451.47 g/mol
LogP5.21
Rot. Bonds6

About (2S)-1-[3-[[4-(4,5-difluoro-2-methylphenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-[[4-(4,5-difluoro-2-methylphenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 52914999) has the molecular formula C26H23F2NO4 and a molecular weight of 451.47 g/mol. Its IUPAC name is (2S)-1-[3-[[4-(4,5-difluoro-2-methylphenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-[[4-(4,5-difluoro-2-methylphenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID52914999
Molecular FormulaC26H23F2NO4
Molecular Weight451.47 g/mol
Exact Mass451.16
IUPAC Name(2S)-1-[3-[[4-(4,5-difluoro-2-methylphenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N3CCC[C@H]3C(=O)O)c2)cc1
InChIInChI=1S/C26H23F2NO4/c1-16-12-22(27)23(28)14-21(16)18-7-9-20(10-8-18)33-15-17-4-2-5-19(13-17)25(30)29-11-3-6-24(29)26(31)32/h2,4-5,7-10,12-14,24H,3,6,11,15H2,1H3,(H,31,32)/t24-/m0/s1
InChIKeyVMPBMKGNRFVLRF-DEOSSOPVSA-N
XLogP5.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.47
LogP ≤ 55.21
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-(4,5-difluoro-2-methylphenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-[[4-(4,5-difluoro-2-methylphenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid (CID 52914999) is (2S)-1-[3-[[4-(4,5-difluoro-2-methylphenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-[[4-(4,5-difluoro-2-methylphenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-[[4-(4,5-difluoro-2-methylphenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid is Cc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N3CCC[C@H]3C(=O)O)c2)cc1.
What is the InChIKey of (2S)-1-[3-[[4-(4,5-difluoro-2-methylphenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VMPBMKGNRFVLRF-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H23F2NO4/c1-16-12-22(27)23(28)14-21(16)18-7-9-20(10-8-18)33-15-17-4-2-5-19(13-17)25(30)29-11-3-6-24(29)26(31)32/h2,4-5,7-10,12-14,24H,3,6,11,15H2,1H3,(H,31,32)/t24-/m0/s1.
What are the key properties of (2S)-1-[3-[[4-(4,5-difluoro-2-methylphenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-[[4-(4,5-difluoro-2-methylphenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 451.47 g/mol, XLogP of 5.21, 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-(4,5-difluoro-2-methylphenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 52914999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).