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

C21H15ClF5NO3 — CID 85470884

IUPAC3-[4-[[1-(4-chlorophenyl)-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)cc2)c(F)c1
InChIInChI=1S/C21H15ClF5NO3/c22-13-2-4-14(5-3-13)28-8-7-15(21(25,26)27)18(28)11-31-20-16(23)9-12(10-17(20)24)1-6-19(29)30/h2-5,7-10H,1,6,11H2,(H,29,30)
InChIKeyQBQBMUDNSMUHRR-UHFFFAOYSA-N
MW459.80 g/mol
LogP6.02
Rot. Bonds7

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

3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid (PubChem CID 85470884) has the molecular formula C21H15ClF5NO3 and a molecular weight of 459.80 g/mol. Its IUPAC name is 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid
PubChem CID85470884
Molecular FormulaC21H15ClF5NO3
Molecular Weight459.80 g/mol
Exact Mass459.07
IUPAC Name3-[4-[[1-(4-chlorophenyl)-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)cc2)c(F)c1
InChIInChI=1S/C21H15ClF5NO3/c22-13-2-4-14(5-3-13)28-8-7-15(21(25,26)27)18(28)11-31-20-16(23)9-12(10-17(20)24)1-6-19(29)30/h2-5,7-10H,1,6,11H2,(H,29,30)
InChIKeyQBQBMUDNSMUHRR-UHFFFAOYSA-N
XLogP6.02
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.80
LogP ≤ 56.02
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-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid (CID 85470884) is 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[1-(4-chlorophenyl)-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)cc2)c(F)c1.
What is the InChIKey of 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
The InChIKey is QBQBMUDNSMUHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF5NO3/c22-13-2-4-14(5-3-13)28-8-7-15(21(25,26)27)18(28)11-31-20-16(23)9-12(10-17(20)24)1-6-19(29)30/h2-5,7-10H,1,6,11H2,(H,29,30).
What are the key properties of 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid has a molecular weight of 459.80 g/mol, XLogP of 6.02, 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-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid is sourced from PubChem (CID 85470884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).