3-[3,5-difluoro-4-[[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid

C22H18F5NO4 — CID 90406575

IUPAC3-[3,5-difluoro-4-[[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(-n2ccc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)cc1
InChIInChI=1S/C22H18F5NO4/c1-31-15-5-3-14(4-6-15)28-9-8-16(22(25,26)27)19(28)12-32-21-17(23)10-13(11-18(21)24)2-7-20(29)30/h3-6,8-11H,2,7,12H2,1H3,(H,29,30)
InChIKeyRWBJCUAOUVLGKH-UHFFFAOYSA-N
MW455.38 g/mol
LogP5.38
Rot. Bonds8

About 3-[3,5-difluoro-4-[[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid

3-[3,5-difluoro-4-[[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid (PubChem CID 90406575) has the molecular formula C22H18F5NO4 and a molecular weight of 455.38 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-[[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-difluoro-4-[[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid
PubChem CID90406575
Molecular FormulaC22H18F5NO4
Molecular Weight455.38 g/mol
Exact Mass455.12
IUPAC Name3-[3,5-difluoro-4-[[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(-n2ccc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)cc1
InChIInChI=1S/C22H18F5NO4/c1-31-15-5-3-14(4-6-15)28-9-8-16(22(25,26)27)19(28)12-32-21-17(23)10-13(11-18(21)24)2-7-20(29)30/h3-6,8-11H,2,7,12H2,1H3,(H,29,30)
InChIKeyRWBJCUAOUVLGKH-UHFFFAOYSA-N
XLogP5.38
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.38
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-4-[[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-difluoro-4-[[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid (CID 90406575) is 3-[3,5-difluoro-4-[[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-difluoro-4-[[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-difluoro-4-[[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid is COc1ccc(-n2ccc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)cc1.
What is the InChIKey of 3-[3,5-difluoro-4-[[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid?
The InChIKey is RWBJCUAOUVLGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F5NO4/c1-31-15-5-3-14(4-6-15)28-9-8-16(22(25,26)27)19(28)12-32-21-17(23)10-13(11-18(21)24)2-7-20(29)30/h3-6,8-11H,2,7,12H2,1H3,(H,29,30).
What are the key properties of 3-[3,5-difluoro-4-[[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid?
3-[3,5-difluoro-4-[[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid has a molecular weight of 455.38 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-difluoro-4-[[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 90406575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).