4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(4-methylimidazol-1-yl)phenoxy]pyrrolidin-1-yl]benzoic acid

C23H23F2N3O4 — CID 156774066

IUPAC4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(4-methylimidazol-1-yl)phenoxy]pyrrolidin-1-yl]benzoic acid
SMILESCc1cn(-c2ccc(O[C@H]3C[C@@H](COC(F)F)N(c4ccc(C(=O)O)cc4)C3)cc2)cn1
InChIInChI=1S/C23H23F2N3O4/c1-15-11-27(14-26-15)17-6-8-20(9-7-17)32-21-10-19(13-31-23(24)25)28(12-21)18-4-2-16(3-5-18)22(29)30/h2-9,11,14,19,21,23H,10,12-13H2,1H3,(H,29,30)/t19-,21-/m0/s1
InChIKeyYRJPSZIVINFMCZ-FPOVZHCZSA-N
MW443.45 g/mol
LogP4.14
Rot. Bonds8

About 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(4-methylimidazol-1-yl)phenoxy]pyrrolidin-1-yl]benzoic acid

4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(4-methylimidazol-1-yl)phenoxy]pyrrolidin-1-yl]benzoic acid (PubChem CID 156774066) has the molecular formula C23H23F2N3O4 and a molecular weight of 443.45 g/mol. Its IUPAC name is 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(4-methylimidazol-1-yl)phenoxy]pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(4-methylimidazol-1-yl)phenoxy]pyrrolidin-1-yl]benzoic acid
PubChem CID156774066
Molecular FormulaC23H23F2N3O4
Molecular Weight443.45 g/mol
Exact Mass443.17
IUPAC Name4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(4-methylimidazol-1-yl)phenoxy]pyrrolidin-1-yl]benzoic acid
SMILESCc1cn(-c2ccc(O[C@H]3C[C@@H](COC(F)F)N(c4ccc(C(=O)O)cc4)C3)cc2)cn1
InChIInChI=1S/C23H23F2N3O4/c1-15-11-27(14-26-15)17-6-8-20(9-7-17)32-21-10-19(13-31-23(24)25)28(12-21)18-4-2-16(3-5-18)22(29)30/h2-9,11,14,19,21,23H,10,12-13H2,1H3,(H,29,30)/t19-,21-/m0/s1
InChIKeyYRJPSZIVINFMCZ-FPOVZHCZSA-N
XLogP4.14
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(4-methylimidazol-1-yl)phenoxy]pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(4-methylimidazol-1-yl)phenoxy]pyrrolidin-1-yl]benzoic acid (CID 156774066) is 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(4-methylimidazol-1-yl)phenoxy]pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(4-methylimidazol-1-yl)phenoxy]pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(4-methylimidazol-1-yl)phenoxy]pyrrolidin-1-yl]benzoic acid is Cc1cn(-c2ccc(O[C@H]3C[C@@H](COC(F)F)N(c4ccc(C(=O)O)cc4)C3)cc2)cn1.
What is the InChIKey of 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(4-methylimidazol-1-yl)phenoxy]pyrrolidin-1-yl]benzoic acid?
The InChIKey is YRJPSZIVINFMCZ-FPOVZHCZSA-N. The full InChI is InChI=1S/C23H23F2N3O4/c1-15-11-27(14-26-15)17-6-8-20(9-7-17)32-21-10-19(13-31-23(24)25)28(12-21)18-4-2-16(3-5-18)22(29)30/h2-9,11,14,19,21,23H,10,12-13H2,1H3,(H,29,30)/t19-,21-/m0/s1.
What are the key properties of 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(4-methylimidazol-1-yl)phenoxy]pyrrolidin-1-yl]benzoic acid?
4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(4-methylimidazol-1-yl)phenoxy]pyrrolidin-1-yl]benzoic acid has a molecular weight of 443.45 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(4-methylimidazol-1-yl)phenoxy]pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 156774066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).