(3S)-3-ethoxy-3-[4-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]oxy]phenyl]propanoic acid

C20H20F3NO4 — CID 67058311

IUPAC(3S)-3-ethoxy-3-[4-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]oxy]phenyl]propanoic acid
SMILESCCO[C@@H](CC(=O)O)c1ccc(OC2CCc3c(C(F)(F)F)ccnc32)cc1
InChIInChI=1S/C20H20F3NO4/c1-2-27-17(11-18(25)26)12-3-5-13(6-4-12)28-16-8-7-14-15(20(21,22)23)9-10-24-19(14)16/h3-6,9-10,16-17H,2,7-8,11H2,1H3,(H,25,26)/t16?,17-/m0/s1
InChIKeyMIFCQCHPHPKSNW-DJNXLDHESA-N
MW395.38 g/mol
LogP4.72
Rot. Bonds7

About (3S)-3-ethoxy-3-[4-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]oxy]phenyl]propanoic acid

(3S)-3-ethoxy-3-[4-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]oxy]phenyl]propanoic acid (PubChem CID 67058311) has the molecular formula C20H20F3NO4 and a molecular weight of 395.38 g/mol. Its IUPAC name is (3S)-3-ethoxy-3-[4-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]oxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-ethoxy-3-[4-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]oxy]phenyl]propanoic acid
PubChem CID67058311
Molecular FormulaC20H20F3NO4
Molecular Weight395.38 g/mol
Exact Mass395.13
IUPAC Name(3S)-3-ethoxy-3-[4-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]oxy]phenyl]propanoic acid
SMILESCCO[C@@H](CC(=O)O)c1ccc(OC2CCc3c(C(F)(F)F)ccnc32)cc1
InChIInChI=1S/C20H20F3NO4/c1-2-27-17(11-18(25)26)12-3-5-13(6-4-12)28-16-8-7-14-15(20(21,22)23)9-10-24-19(14)16/h3-6,9-10,16-17H,2,7-8,11H2,1H3,(H,25,26)/t16?,17-/m0/s1
InChIKeyMIFCQCHPHPKSNW-DJNXLDHESA-N
XLogP4.72
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-3-ethoxy-3-[4-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]oxy]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethoxy-3-[4-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]oxy]phenyl]propanoic acid?
The IUPAC name of (3S)-3-ethoxy-3-[4-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]oxy]phenyl]propanoic acid (CID 67058311) is (3S)-3-ethoxy-3-[4-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]oxy]phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-ethoxy-3-[4-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]oxy]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-ethoxy-3-[4-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]oxy]phenyl]propanoic acid is CCO[C@@H](CC(=O)O)c1ccc(OC2CCc3c(C(F)(F)F)ccnc32)cc1.
What is the InChIKey of (3S)-3-ethoxy-3-[4-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]oxy]phenyl]propanoic acid?
The InChIKey is MIFCQCHPHPKSNW-DJNXLDHESA-N. The full InChI is InChI=1S/C20H20F3NO4/c1-2-27-17(11-18(25)26)12-3-5-13(6-4-12)28-16-8-7-14-15(20(21,22)23)9-10-24-19(14)16/h3-6,9-10,16-17H,2,7-8,11H2,1H3,(H,25,26)/t16?,17-/m0/s1.
What are the key properties of (3S)-3-ethoxy-3-[4-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]oxy]phenyl]propanoic acid?
(3S)-3-ethoxy-3-[4-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]oxy]phenyl]propanoic acid has a molecular weight of 395.38 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethoxy-3-[4-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]oxy]phenyl]propanoic acid is sourced from PubChem (CID 67058311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).