3-[2-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-4-(trifluoromethyl)phenyl]propanoic acid

C21H19F4NO3 — CID 11654430

IUPAC3-[2-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-4-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C(F)(F)F)cc1-c1ccc(C(=O)N2CCCC2)c(F)c1
InChIInChI=1S/C21H19F4NO3/c22-18-11-14(4-7-16(18)20(29)26-9-1-2-10-26)17-12-15(21(23,24)25)6-3-13(17)5-8-19(27)28/h3-4,6-7,11-12H,1-2,5,8-10H2,(H,27,28)
InChIKeyHMNDQGNHHOPCNC-UHFFFAOYSA-N
MW409.38 g/mol
LogP4.76
Rot. Bonds5

About 3-[2-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-4-(trifluoromethyl)phenyl]propanoic acid

3-[2-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 11654430) has the molecular formula C21H19F4NO3 and a molecular weight of 409.38 g/mol. Its IUPAC name is 3-[2-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID11654430
Molecular FormulaC21H19F4NO3
Molecular Weight409.38 g/mol
Exact Mass409.13
IUPAC Name3-[2-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-4-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C(F)(F)F)cc1-c1ccc(C(=O)N2CCCC2)c(F)c1
InChIInChI=1S/C21H19F4NO3/c22-18-11-14(4-7-16(18)20(29)26-9-1-2-10-26)17-12-15(21(23,24)25)6-3-13(17)5-8-19(27)28/h3-4,6-7,11-12H,1-2,5,8-10H2,(H,27,28)
InChIKeyHMNDQGNHHOPCNC-UHFFFAOYSA-N
XLogP4.76
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-4-(trifluoromethyl)phenyl]propanoic acid (CID 11654430) is 3-[2-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-4-(trifluoromethyl)phenyl]propanoic acid is O=C(O)CCc1ccc(C(F)(F)F)cc1-c1ccc(C(=O)N2CCCC2)c(F)c1.
What is the InChIKey of 3-[2-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is HMNDQGNHHOPCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4NO3/c22-18-11-14(4-7-16(18)20(29)26-9-1-2-10-26)17-12-15(21(23,24)25)6-3-13(17)5-8-19(27)28/h3-4,6-7,11-12H,1-2,5,8-10H2,(H,27,28).
What are the key properties of 3-[2-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-4-(trifluoromethyl)phenyl]propanoic acid?
3-[2-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 409.38 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 11654430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).