(2S)-2-[2-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoic acid

C22H22F3NO4 — CID 11582554

IUPAC(2S)-2-[2-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoic acid
SMILESCc1cc(-c2cc(C(F)(F)F)ccc2O[C@@H](C)C(=O)O)ccc1C(=O)N1CCCC1
InChIInChI=1S/C22H22F3NO4/c1-13-11-15(5-7-17(13)20(27)26-9-3-4-10-26)18-12-16(22(23,24)25)6-8-19(18)30-14(2)21(28)29/h5-8,11-12,14H,3-4,9-10H2,1-2H3,(H,28,29)/t14-/m0/s1
InChIKeyCPZCOSTWUZZEBG-AWEZNQCLSA-N
MW421.42 g/mol
LogP4.77
Rot. Bonds5

About (2S)-2-[2-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoic acid

(2S)-2-[2-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoic acid (PubChem CID 11582554) has the molecular formula C22H22F3NO4 and a molecular weight of 421.42 g/mol. Its IUPAC name is (2S)-2-[2-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoic acid
PubChem CID11582554
Molecular FormulaC22H22F3NO4
Molecular Weight421.42 g/mol
Exact Mass421.15
IUPAC Name(2S)-2-[2-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoic acid
SMILESCc1cc(-c2cc(C(F)(F)F)ccc2O[C@@H](C)C(=O)O)ccc1C(=O)N1CCCC1
InChIInChI=1S/C22H22F3NO4/c1-13-11-15(5-7-17(13)20(27)26-9-3-4-10-26)18-12-16(22(23,24)25)6-8-19(18)30-14(2)21(28)29/h5-8,11-12,14H,3-4,9-10H2,1-2H3,(H,28,29)/t14-/m0/s1
InChIKeyCPZCOSTWUZZEBG-AWEZNQCLSA-N
XLogP4.77
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 ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoic acid (CID 11582554) is (2S)-2-[2-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoic acid is Cc1cc(-c2cc(C(F)(F)F)ccc2O[C@@H](C)C(=O)O)ccc1C(=O)N1CCCC1.
What is the InChIKey of (2S)-2-[2-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoic acid?
The InChIKey is CPZCOSTWUZZEBG-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22F3NO4/c1-13-11-15(5-7-17(13)20(27)26-9-3-4-10-26)18-12-16(22(23,24)25)6-8-19(18)30-14(2)21(28)29/h5-8,11-12,14H,3-4,9-10H2,1-2H3,(H,28,29)/t14-/m0/s1.
What are the key properties of (2S)-2-[2-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoic acid?
(2S)-2-[2-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoic acid has a molecular weight of 421.42 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoic acid is sourced from PubChem (CID 11582554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).