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

C29H30F4N2O3 — CID 59368678

IUPAC3-[2-fluoro-4-[[8-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
SMILESCc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CCOc1ccccc1C(F)(F)F)CCC2
InChIInChI=1S/C29H30F4N2O3/c1-19-22(18-34-23-12-10-20(25(30)17-23)11-13-27(36)37)9-8-21-5-4-14-35(28(19)21)15-16-38-26-7-3-2-6-24(26)29(31,32)33/h2-3,6-10,12,17,34H,4-5,11,13-16,18H2,1H3,(H,36,37)
InChIKeyFCNWURGYZBERLZ-UHFFFAOYSA-N
MW530.56 g/mol
LogP6.61
Rot. Bonds10

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

3-[2-fluoro-4-[[8-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid (PubChem CID 59368678) has the molecular formula C29H30F4N2O3 and a molecular weight of 530.56 g/mol. Its IUPAC name is 3-[2-fluoro-4-[[8-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[[8-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
PubChem CID59368678
Molecular FormulaC29H30F4N2O3
Molecular Weight530.56 g/mol
Exact Mass530.22
IUPAC Name3-[2-fluoro-4-[[8-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
SMILESCc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CCOc1ccccc1C(F)(F)F)CCC2
InChIInChI=1S/C29H30F4N2O3/c1-19-22(18-34-23-12-10-20(25(30)17-23)11-13-27(36)37)9-8-21-5-4-14-35(28(19)21)15-16-38-26-7-3-2-6-24(26)29(31,32)33/h2-3,6-10,12,17,34H,4-5,11,13-16,18H2,1H3,(H,36,37)
InChIKeyFCNWURGYZBERLZ-UHFFFAOYSA-N
XLogP6.61
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.56
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid
CID 24808572
3-(3-(1-Ethyl-4,4,6-trimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-4-(2,2,2-trifluoroethoxy)phenyl)propanoic acid
CID 44442514
2-[4-[4-[4-[[4-Fluoro-2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 58064420
2-[4-[4-[4-[[2-Fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 66677706
US10676458, Example 2
CID 155818453
US10676458, Example 3
CID 155818455
3-[3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propanoic acid;hydrochloride
CID 66549958
3-[4-[[3-[2-Methyl-4-(4-morpholin-4-ylbutoxy)phenyl]phenyl]methylamino]phenyl]propanoic acid
CID 177654615
3-[4-[[3-[2-Fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methylamino]phenyl]propanoic acid
CID 177656143
4-[2-[[2,3-Dimethyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]amino]phenoxy]butanoic acid
CID 14695040
3-[3-(2-Aminoethyl)-5-[2-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoic acid
CID 17864902
Tert-butyl 3-[3-(2-aminoethyl)-5-[2-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoate
CID 18616207

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[[8-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[[8-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid (CID 59368678) is 3-[2-fluoro-4-[[8-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[[8-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[[8-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid is Cc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CCOc1ccccc1C(F)(F)F)CCC2.
What is the InChIKey of 3-[2-fluoro-4-[[8-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The InChIKey is FCNWURGYZBERLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F4N2O3/c1-19-22(18-34-23-12-10-20(25(30)17-23)11-13-27(36)37)9-8-21-5-4-14-35(28(19)21)15-16-38-26-7-3-2-6-24(26)29(31,32)33/h2-3,6-10,12,17,34H,4-5,11,13-16,18H2,1H3,(H,36,37).
What are the key properties of 3-[2-fluoro-4-[[8-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
3-[2-fluoro-4-[[8-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid has a molecular weight of 530.56 g/mol, XLogP of 6.61, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[[8-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid is sourced from PubChem (CID 59368678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).