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

C27H26F4N2O2 — CID 59368580

IUPAC3-[2-fluoro-4-[[8-methyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
SMILESCc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(c1ccc(C(F)(F)F)cc1)CCC2
InChIInChI=1S/C27H26F4N2O2/c1-17-20(16-32-22-10-6-18(24(28)15-22)7-13-25(34)35)5-4-19-3-2-14-33(26(17)19)23-11-8-21(9-12-23)27(29,30)31/h4-6,8-12,15,32H,2-3,7,13-14,16H2,1H3,(H,34,35)
InChIKeyHJIXJYGRVJKMPU-UHFFFAOYSA-N
MW486.51 g/mol
LogP6.87
Rot. Bonds7

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

3-[2-fluoro-4-[[8-methyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid (PubChem CID 59368580) has the molecular formula C27H26F4N2O2 and a molecular weight of 486.51 g/mol. Its IUPAC name is 3-[2-fluoro-4-[[8-methyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[[8-methyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
PubChem CID59368580
Molecular FormulaC27H26F4N2O2
Molecular Weight486.51 g/mol
Exact Mass486.19
IUPAC Name3-[2-fluoro-4-[[8-methyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
SMILESCc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(c1ccc(C(F)(F)F)cc1)CCC2
InChIInChI=1S/C27H26F4N2O2/c1-17-20(16-32-22-10-6-18(24(28)15-22)7-13-25(34)35)5-4-19-3-2-14-33(26(17)19)23-11-8-21(9-12-23)27(29,30)31/h4-6,8-12,15,32H,2-3,7,13-14,16H2,1H3,(H,34,35)
InChIKeyHJIXJYGRVJKMPU-UHFFFAOYSA-N
XLogP6.87
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.51
LogP ≤ 56.87
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-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[[8-methyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid (CID 59368580) is 3-[2-fluoro-4-[[8-methyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[[8-methyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[[8-methyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid is Cc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(c1ccc(C(F)(F)F)cc1)CCC2.
What is the InChIKey of 3-[2-fluoro-4-[[8-methyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The InChIKey is HJIXJYGRVJKMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N2O2/c1-17-20(16-32-22-10-6-18(24(28)15-22)7-13-25(34)35)5-4-19-3-2-14-33(26(17)19)23-11-8-21(9-12-23)27(29,30)31/h4-6,8-12,15,32H,2-3,7,13-14,16H2,1H3,(H,34,35).
What are the key properties of 3-[2-fluoro-4-[[8-methyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
3-[2-fluoro-4-[[8-methyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid has a molecular weight of 486.51 g/mol, XLogP of 6.87, 7 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-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid is sourced from PubChem (CID 59368580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).