3-[2-fluoro-4-[[8-methyl-1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid

C23H26F4N2O2 — CID 59368749

IUPAC3-[2-fluoro-4-[[8-methyl-1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
SMILESCc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CCC(F)(F)F)CCC2
InChIInChI=1S/C23H26F4N2O2/c1-15-18(14-28-19-8-6-16(20(24)13-19)7-9-21(30)31)5-4-17-3-2-11-29(22(15)17)12-10-23(25,26)27/h4-6,8,13,28H,2-3,7,9-12,14H2,1H3,(H,30,31)
InChIKeyXGVUXQPGEATPAV-UHFFFAOYSA-N
MW438.47 g/mol
LogP5.47
Rot. Bonds8

About 3-[2-fluoro-4-[[8-methyl-1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid

3-[2-fluoro-4-[[8-methyl-1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid (PubChem CID 59368749) has the molecular formula C23H26F4N2O2 and a molecular weight of 438.47 g/mol. Its IUPAC name is 3-[2-fluoro-4-[[8-methyl-1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[[8-methyl-1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
PubChem CID59368749
Molecular FormulaC23H26F4N2O2
Molecular Weight438.47 g/mol
Exact Mass438.19
IUPAC Name3-[2-fluoro-4-[[8-methyl-1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
SMILESCc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CCC(F)(F)F)CCC2
InChIInChI=1S/C23H26F4N2O2/c1-15-18(14-28-19-8-6-16(20(24)13-19)7-9-21(30)31)5-4-17-3-2-11-29(22(15)17)12-10-23(25,26)27/h4-6,8,13,28H,2-3,7,9-12,14H2,1H3,(H,30,31)
InChIKeyXGVUXQPGEATPAV-UHFFFAOYSA-N
XLogP5.47
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.47
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[[8-methyl-1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[[8-methyl-1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid (CID 59368749) is 3-[2-fluoro-4-[[8-methyl-1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[[8-methyl-1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[[8-methyl-1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid is Cc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CCC(F)(F)F)CCC2.
What is the InChIKey of 3-[2-fluoro-4-[[8-methyl-1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The InChIKey is XGVUXQPGEATPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F4N2O2/c1-15-18(14-28-19-8-6-16(20(24)13-19)7-9-21(30)31)5-4-17-3-2-11-29(22(15)17)12-10-23(25,26)27/h4-6,8,13,28H,2-3,7,9-12,14H2,1H3,(H,30,31).
What are the key properties of 3-[2-fluoro-4-[[8-methyl-1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
3-[2-fluoro-4-[[8-methyl-1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid has a molecular weight of 438.47 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[[8-methyl-1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid is sourced from PubChem (CID 59368749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).