2-[1-[2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoyl]pyrrolidin-3-yl]benzoic acid

C22H22F3NO4 — CID 143161501

IUPAC2-[1-[2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoyl]pyrrolidin-3-yl]benzoic acid
SMILESCC(C)(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(c2ccccc2C(=O)O)C1
InChIInChI=1S/C22H22F3NO4/c1-21(2,30-16-9-7-15(8-10-16)22(23,24)25)20(29)26-12-11-14(13-26)17-5-3-4-6-18(17)19(27)28/h3-10,14H,11-13H2,1-2H3,(H,27,28)
InChIKeyNMVFMQHQTPVGCX-UHFFFAOYSA-N
MW421.42 g/mol
LogP4.58
Rot. Bonds5

About 2-[1-[2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoyl]pyrrolidin-3-yl]benzoic acid

2-[1-[2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoyl]pyrrolidin-3-yl]benzoic acid (PubChem CID 143161501) has the molecular formula C22H22F3NO4 and a molecular weight of 421.42 g/mol. Its IUPAC name is 2-[1-[2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoyl]pyrrolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name2-[1-[2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoyl]pyrrolidin-3-yl]benzoic acid
PubChem CID143161501
Molecular FormulaC22H22F3NO4
Molecular Weight421.42 g/mol
Exact Mass421.15
IUPAC Name2-[1-[2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoyl]pyrrolidin-3-yl]benzoic acid
SMILESCC(C)(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(c2ccccc2C(=O)O)C1
InChIInChI=1S/C22H22F3NO4/c1-21(2,30-16-9-7-15(8-10-16)22(23,24)25)20(29)26-12-11-14(13-26)17-5-3-4-6-18(17)19(27)28/h3-10,14H,11-13H2,1-2H3,(H,27,28)
InChIKeyNMVFMQHQTPVGCX-UHFFFAOYSA-N
XLogP4.58
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Trifluoromethyl)-4'-[2-oxo-2-(diisopropylamino)ethoxy]biphenyl-4-carboxylic acid
CID 21841475
4''-[(Diisopropylcarbamoyl)-methoxy]-2,6-difluoro-biphenyl-4-carboxylic acid
CID 21841488
2-methyl-2-{3-[(3S)-1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-3-yl]phenoxy}propanoic acid
CID 10050146
2-methyl-2-[3-[(3R)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]phenoxy]propanoic acid
CID 10050147
2-Methyl-2-[3-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]phenoxy]propanoic acid
CID 10389749
(3R)-1'-[2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 11524573
2-Methyl-5-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]benzoic acid
CID 11589850
1'-[2-[4-(4-Fluorophenyl)phenoxy]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 11683747
2-Oxo-2-[4-[2-oxo-2-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]ethoxy]phenyl]acetic acid
CID 19004491
(E)-but-2-enedioic acid;2-[[1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21078110
2-Methyl-2-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]phenoxy]propanoic acid
CID 22399400
7-Methyl-1-oxo-2-(4-trifluoromethoxybenzyl)-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 53311336

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoyl]pyrrolidin-3-yl]benzoic acid?
The IUPAC name of 2-[1-[2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoyl]pyrrolidin-3-yl]benzoic acid (CID 143161501) is 2-[1-[2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoyl]pyrrolidin-3-yl]benzoic acid.
What is the SMILES notation for 2-[1-[2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoyl]pyrrolidin-3-yl]benzoic acid?
The canonical SMILES for 2-[1-[2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoyl]pyrrolidin-3-yl]benzoic acid is CC(C)(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(c2ccccc2C(=O)O)C1.
What is the InChIKey of 2-[1-[2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoyl]pyrrolidin-3-yl]benzoic acid?
The InChIKey is NMVFMQHQTPVGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO4/c1-21(2,30-16-9-7-15(8-10-16)22(23,24)25)20(29)26-12-11-14(13-26)17-5-3-4-6-18(17)19(27)28/h3-10,14H,11-13H2,1-2H3,(H,27,28).
What are the key properties of 2-[1-[2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoyl]pyrrolidin-3-yl]benzoic acid?
2-[1-[2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoyl]pyrrolidin-3-yl]benzoic acid has a molecular weight of 421.42 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoyl]pyrrolidin-3-yl]benzoic acid is sourced from PubChem (CID 143161501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).