3-[3-[[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid

C27H20F3N3O2 — CID 66914246

IUPAC3-[3-[[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid
SMILESN#Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2cccc(CCC(=O)O)c2)c1
InChIInChI=1S/C27H20F3N3O2/c28-27(29,30)23-9-3-8-22-25(20(14-31)16-33-26(22)23)19-6-2-7-21(13-19)32-15-18-5-1-4-17(12-18)10-11-24(34)35/h1-9,12-13,16,32H,10-11,15H2,(H,34,35)
InChIKeyRSMXPXRHZYZVDX-UHFFFAOYSA-N
MW475.47 g/mol
LogP6.42
Rot. Bonds7

About 3-[3-[[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid

3-[3-[[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid (PubChem CID 66914246) has the molecular formula C27H20F3N3O2 and a molecular weight of 475.47 g/mol. Its IUPAC name is 3-[3-[[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid
PubChem CID66914246
Molecular FormulaC27H20F3N3O2
Molecular Weight475.47 g/mol
Exact Mass475.15
IUPAC Name3-[3-[[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid
SMILESN#Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2cccc(CCC(=O)O)c2)c1
InChIInChI=1S/C27H20F3N3O2/c28-27(29,30)23-9-3-8-22-25(20(14-31)16-33-26(22)23)19-6-2-7-21(13-19)32-15-18-5-1-4-17(12-18)10-11-24(34)35/h1-9,12-13,16,32H,10-11,15H2,(H,34,35)
InChIKeyRSMXPXRHZYZVDX-UHFFFAOYSA-N
XLogP6.42
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.47
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid (CID 66914246) is 3-[3-[[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid is N#Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2cccc(CCC(=O)O)c2)c1.
What is the InChIKey of 3-[3-[[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid?
The InChIKey is RSMXPXRHZYZVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N3O2/c28-27(29,30)23-9-3-8-22-25(20(14-31)16-33-26(22)23)19-6-2-7-21(13-19)32-15-18-5-1-4-17(12-18)10-11-24(34)35/h1-9,12-13,16,32H,10-11,15H2,(H,34,35).
What are the key properties of 3-[3-[[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid?
3-[3-[[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid has a molecular weight of 475.47 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 66914246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).