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

C22H22F2N4O4 — CID 166644452

IUPAC4-[(2S,4S)-2-(difluoromethoxymethyl)-2-methyl-4-[4-(triazol-2-yl)phenoxy]pyrrolidin-1-yl]benzoic acid
SMILESC[C@@]1(COC(F)F)C[C@H](Oc2ccc(-n3nccn3)cc2)CN1c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H22F2N4O4/c1-22(14-31-21(23)24)12-19(13-27(22)16-4-2-15(3-5-16)20(29)30)32-18-8-6-17(7-9-18)28-25-10-11-26-28/h2-11,19,21H,12-14H2,1H3,(H,29,30)/t19-,22-/m0/s1
InChIKeySRZPYTJZFBTLDG-UGKGYDQZSA-N
MW444.44 g/mol
LogP3.62
Rot. Bonds8

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

4-[(2S,4S)-2-(difluoromethoxymethyl)-2-methyl-4-[4-(triazol-2-yl)phenoxy]pyrrolidin-1-yl]benzoic acid (PubChem CID 166644452) has the molecular formula C22H22F2N4O4 and a molecular weight of 444.44 g/mol. Its IUPAC name is 4-[(2S,4S)-2-(difluoromethoxymethyl)-2-methyl-4-[4-(triazol-2-yl)phenoxy]pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2S,4S)-2-(difluoromethoxymethyl)-2-methyl-4-[4-(triazol-2-yl)phenoxy]pyrrolidin-1-yl]benzoic acid
PubChem CID166644452
Molecular FormulaC22H22F2N4O4
Molecular Weight444.44 g/mol
Exact Mass444.16
IUPAC Name4-[(2S,4S)-2-(difluoromethoxymethyl)-2-methyl-4-[4-(triazol-2-yl)phenoxy]pyrrolidin-1-yl]benzoic acid
SMILESC[C@@]1(COC(F)F)C[C@H](Oc2ccc(-n3nccn3)cc2)CN1c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H22F2N4O4/c1-22(14-31-21(23)24)12-19(13-27(22)16-4-2-15(3-5-16)20(29)30)32-18-8-6-17(7-9-18)28-25-10-11-26-28/h2-11,19,21H,12-14H2,1H3,(H,29,30)/t19-,22-/m0/s1
InChIKeySRZPYTJZFBTLDG-UGKGYDQZSA-N
XLogP3.62
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4S)-2-(difluoromethoxymethyl)-2-methyl-4-[4-(triazol-2-yl)phenoxy]pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-[(2S,4S)-2-(difluoromethoxymethyl)-2-methyl-4-[4-(triazol-2-yl)phenoxy]pyrrolidin-1-yl]benzoic acid (CID 166644452) is 4-[(2S,4S)-2-(difluoromethoxymethyl)-2-methyl-4-[4-(triazol-2-yl)phenoxy]pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[(2S,4S)-2-(difluoromethoxymethyl)-2-methyl-4-[4-(triazol-2-yl)phenoxy]pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[(2S,4S)-2-(difluoromethoxymethyl)-2-methyl-4-[4-(triazol-2-yl)phenoxy]pyrrolidin-1-yl]benzoic acid is C[C@@]1(COC(F)F)C[C@H](Oc2ccc(-n3nccn3)cc2)CN1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2S,4S)-2-(difluoromethoxymethyl)-2-methyl-4-[4-(triazol-2-yl)phenoxy]pyrrolidin-1-yl]benzoic acid?
The InChIKey is SRZPYTJZFBTLDG-UGKGYDQZSA-N. The full InChI is InChI=1S/C22H22F2N4O4/c1-22(14-31-21(23)24)12-19(13-27(22)16-4-2-15(3-5-16)20(29)30)32-18-8-6-17(7-9-18)28-25-10-11-26-28/h2-11,19,21H,12-14H2,1H3,(H,29,30)/t19-,22-/m0/s1.
What are the key properties of 4-[(2S,4S)-2-(difluoromethoxymethyl)-2-methyl-4-[4-(triazol-2-yl)phenoxy]pyrrolidin-1-yl]benzoic acid?
4-[(2S,4S)-2-(difluoromethoxymethyl)-2-methyl-4-[4-(triazol-2-yl)phenoxy]pyrrolidin-1-yl]benzoic acid has a molecular weight of 444.44 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4S)-2-(difluoromethoxymethyl)-2-methyl-4-[4-(triazol-2-yl)phenoxy]pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 166644452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).