3-[4-[[1-(6-ethyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid

C22H19F5N2O3 — CID 90406893

IUPAC3-[4-[[1-(6-ethyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid
SMILESCCc1ccc(-n2ccc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)cn1
InChIInChI=1S/C22H19F5N2O3/c1-2-14-4-5-15(11-28-14)29-8-7-16(22(25,26)27)19(29)12-32-21-17(23)9-13(10-18(21)24)3-6-20(30)31/h4-5,7-11H,2-3,6,12H2,1H3,(H,30,31)
InChIKeyZBXLSQCHXHHENB-UHFFFAOYSA-N
MW454.40 g/mol
LogP5.33
Rot. Bonds8

About 3-[4-[[1-(6-ethyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid

3-[4-[[1-(6-ethyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid (PubChem CID 90406893) has the molecular formula C22H19F5N2O3 and a molecular weight of 454.40 g/mol. Its IUPAC name is 3-[4-[[1-(6-ethyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[1-(6-ethyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid
PubChem CID90406893
Molecular FormulaC22H19F5N2O3
Molecular Weight454.40 g/mol
Exact Mass454.13
IUPAC Name3-[4-[[1-(6-ethyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid
SMILESCCc1ccc(-n2ccc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)cn1
InChIInChI=1S/C22H19F5N2O3/c1-2-14-4-5-15(11-28-14)29-8-7-16(22(25,26)27)19(29)12-32-21-17(23)9-13(10-18(21)24)3-6-20(30)31/h4-5,7-11H,2-3,6,12H2,1H3,(H,30,31)
InChIKeyZBXLSQCHXHHENB-UHFFFAOYSA-N
XLogP5.33
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.40
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-(6-ethyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[1-(6-ethyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid (CID 90406893) is 3-[4-[[1-(6-ethyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[1-(6-ethyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[1-(6-ethyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid is CCc1ccc(-n2ccc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)cn1.
What is the InChIKey of 3-[4-[[1-(6-ethyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
The InChIKey is ZBXLSQCHXHHENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F5N2O3/c1-2-14-4-5-15(11-28-14)29-8-7-16(22(25,26)27)19(29)12-32-21-17(23)9-13(10-18(21)24)3-6-20(30)31/h4-5,7-11H,2-3,6,12H2,1H3,(H,30,31).
What are the key properties of 3-[4-[[1-(6-ethyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
3-[4-[[1-(6-ethyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid has a molecular weight of 454.40 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-(6-ethyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid is sourced from PubChem (CID 90406893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).