3-[4-[[1-(4-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid

C21H14ClF6NO3 — CID 86294762

IUPAC3-[4-[[1-(4-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid
SMILESO=C(O)CCc1cc(F)c(OCc2c(C(F)(F)F)ccn2-c2ccc(Cl)cc2F)c(F)c1
InChIInChI=1S/C21H14ClF6NO3/c22-12-2-3-17(14(23)9-12)29-6-5-13(21(26,27)28)18(29)10-32-20-15(24)7-11(8-16(20)25)1-4-19(30)31/h2-3,5-9H,1,4,10H2,(H,30,31)
InChIKeyPYJYVJYXEJDCIW-UHFFFAOYSA-N
MW477.79 g/mol
LogP6.16
Rot. Bonds7

About 3-[4-[[1-(4-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid

3-[4-[[1-(4-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid (PubChem CID 86294762) has the molecular formula C21H14ClF6NO3 and a molecular weight of 477.79 g/mol. Its IUPAC name is 3-[4-[[1-(4-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[1-(4-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid
PubChem CID86294762
Molecular FormulaC21H14ClF6NO3
Molecular Weight477.79 g/mol
Exact Mass477.06
IUPAC Name3-[4-[[1-(4-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid
SMILESO=C(O)CCc1cc(F)c(OCc2c(C(F)(F)F)ccn2-c2ccc(Cl)cc2F)c(F)c1
InChIInChI=1S/C21H14ClF6NO3/c22-12-2-3-17(14(23)9-12)29-6-5-13(21(26,27)28)18(29)10-32-20-15(24)7-11(8-16(20)25)1-4-19(30)31/h2-3,5-9H,1,4,10H2,(H,30,31)
InChIKeyPYJYVJYXEJDCIW-UHFFFAOYSA-N
XLogP6.16
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.79
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-(4-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[1-(4-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid (CID 86294762) is 3-[4-[[1-(4-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[1-(4-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[1-(4-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid is O=C(O)CCc1cc(F)c(OCc2c(C(F)(F)F)ccn2-c2ccc(Cl)cc2F)c(F)c1.
What is the InChIKey of 3-[4-[[1-(4-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
The InChIKey is PYJYVJYXEJDCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF6NO3/c22-12-2-3-17(14(23)9-12)29-6-5-13(21(26,27)28)18(29)10-32-20-15(24)7-11(8-16(20)25)1-4-19(30)31/h2-3,5-9H,1,4,10H2,(H,30,31).
What are the key properties of 3-[4-[[1-(4-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
3-[4-[[1-(4-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid has a molecular weight of 477.79 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-(4-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid is sourced from PubChem (CID 86294762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).