(2S)-3-cyclohexyl-2-[5-oxo-3-[3-(trifluoromethyl)phenoxy]-2H-pyrrol-1-yl]propanoic acid

C20H22F3NO4 — CID 66893495

IUPAC(2S)-3-cyclohexyl-2-[5-oxo-3-[3-(trifluoromethyl)phenoxy]-2H-pyrrol-1-yl]propanoic acid
SMILESO=C(O)[C@H](CC1CCCCC1)N1CC(Oc2cccc(C(F)(F)F)c2)=CC1=O
InChIInChI=1S/C20H22F3NO4/c21-20(22,23)14-7-4-8-15(10-14)28-16-11-18(25)24(12-16)17(19(26)27)9-13-5-2-1-3-6-13/h4,7-8,10-11,13,17H,1-3,5-6,9,12H2,(H,26,27)/t17-/m0/s1
InChIKeyJAHWHUKTBHLCQC-KRWDZBQOSA-N
MW397.39 g/mol
LogP4.23
Rot. Bonds6

About (2S)-3-cyclohexyl-2-[5-oxo-3-[3-(trifluoromethyl)phenoxy]-2H-pyrrol-1-yl]propanoic acid

(2S)-3-cyclohexyl-2-[5-oxo-3-[3-(trifluoromethyl)phenoxy]-2H-pyrrol-1-yl]propanoic acid (PubChem CID 66893495) has the molecular formula C20H22F3NO4 and a molecular weight of 397.39 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-2-[5-oxo-3-[3-(trifluoromethyl)phenoxy]-2H-pyrrol-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-3-cyclohexyl-2-[5-oxo-3-[3-(trifluoromethyl)phenoxy]-2H-pyrrol-1-yl]propanoic acid
PubChem CID66893495
Molecular FormulaC20H22F3NO4
Molecular Weight397.39 g/mol
Exact Mass397.15
IUPAC Name(2S)-3-cyclohexyl-2-[5-oxo-3-[3-(trifluoromethyl)phenoxy]-2H-pyrrol-1-yl]propanoic acid
SMILESO=C(O)[C@H](CC1CCCCC1)N1CC(Oc2cccc(C(F)(F)F)c2)=CC1=O
InChIInChI=1S/C20H22F3NO4/c21-20(22,23)14-7-4-8-15(10-14)28-16-11-18(25)24(12-16)17(19(26)27)9-13-5-2-1-3-6-13/h4,7-8,10-11,13,17H,1-3,5-6,9,12H2,(H,26,27)/t17-/m0/s1
InChIKeyJAHWHUKTBHLCQC-KRWDZBQOSA-N
XLogP4.23
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-2-[5-oxo-3-[3-(trifluoromethyl)phenoxy]-2H-pyrrol-1-yl]propanoic acid?
The IUPAC name of (2S)-3-cyclohexyl-2-[5-oxo-3-[3-(trifluoromethyl)phenoxy]-2H-pyrrol-1-yl]propanoic acid (CID 66893495) is (2S)-3-cyclohexyl-2-[5-oxo-3-[3-(trifluoromethyl)phenoxy]-2H-pyrrol-1-yl]propanoic acid.
What is the SMILES notation for (2S)-3-cyclohexyl-2-[5-oxo-3-[3-(trifluoromethyl)phenoxy]-2H-pyrrol-1-yl]propanoic acid?
The canonical SMILES for (2S)-3-cyclohexyl-2-[5-oxo-3-[3-(trifluoromethyl)phenoxy]-2H-pyrrol-1-yl]propanoic acid is O=C(O)[C@H](CC1CCCCC1)N1CC(Oc2cccc(C(F)(F)F)c2)=CC1=O.
What is the InChIKey of (2S)-3-cyclohexyl-2-[5-oxo-3-[3-(trifluoromethyl)phenoxy]-2H-pyrrol-1-yl]propanoic acid?
The InChIKey is JAHWHUKTBHLCQC-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22F3NO4/c21-20(22,23)14-7-4-8-15(10-14)28-16-11-18(25)24(12-16)17(19(26)27)9-13-5-2-1-3-6-13/h4,7-8,10-11,13,17H,1-3,5-6,9,12H2,(H,26,27)/t17-/m0/s1.
What are the key properties of (2S)-3-cyclohexyl-2-[5-oxo-3-[3-(trifluoromethyl)phenoxy]-2H-pyrrol-1-yl]propanoic acid?
(2S)-3-cyclohexyl-2-[5-oxo-3-[3-(trifluoromethyl)phenoxy]-2H-pyrrol-1-yl]propanoic acid has a molecular weight of 397.39 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclohexyl-2-[5-oxo-3-[3-(trifluoromethyl)phenoxy]-2H-pyrrol-1-yl]propanoic acid is sourced from PubChem (CID 66893495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).