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

C29H30F4N2O3 — CID 59368703

IUPAC3-[2-fluoro-4-[[8-methyl-1-[2-[3-(trifluoromethyl)phenoxy]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
SMILESCc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CCOc1cccc(C(F)(F)F)c1)CCC2
InChIInChI=1S/C29H30F4N2O3/c1-19-22(18-34-24-11-9-20(26(30)17-24)10-12-27(36)37)8-7-21-4-3-13-35(28(19)21)14-15-38-25-6-2-5-23(16-25)29(31,32)33/h2,5-9,11,16-17,34H,3-4,10,12-15,18H2,1H3,(H,36,37)
InChIKeyRVKHQNOXCCWGNM-UHFFFAOYSA-N
MW530.56 g/mol
LogP6.61
Rot. Bonds10

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

3-[2-fluoro-4-[[8-methyl-1-[2-[3-(trifluoromethyl)phenoxy]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid (PubChem CID 59368703) 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-[3-(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-[3-(trifluoromethyl)phenoxy]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
PubChem CID59368703
Molecular FormulaC29H30F4N2O3
Molecular Weight530.56 g/mol
Exact Mass530.22
IUPAC Name3-[2-fluoro-4-[[8-methyl-1-[2-[3-(trifluoromethyl)phenoxy]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
SMILESCc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CCOc1cccc(C(F)(F)F)c1)CCC2
InChIInChI=1S/C29H30F4N2O3/c1-19-22(18-34-24-11-9-20(26(30)17-24)10-12-27(36)37)8-7-21-4-3-13-35(28(19)21)14-15-38-25-6-2-5-23(16-25)29(31,32)33/h2,5-9,11,16-17,34H,3-4,10,12-15,18H2,1H3,(H,36,37)
InChIKeyRVKHQNOXCCWGNM-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-[4-({[4'-(2-Ethoxyethoxy)-2',6'-dimethylbiphenyl-3-yl]methyl}amino)-2-fluorophenyl]propanoic acid hydrochloride
CID 57413376
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-Ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 58064440
2-[4-[4-[4-[[2-(Trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 58064582
US10676458, Example 11
CID 155818457
US10676458, Example 17
CID 155818458
4-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 44524669
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
8-Methoxy-1,2,3,4-tetrahydrobenzo[f]quinoline-3-carboxylic acid
CID 307151

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[[8-methyl-1-[2-[3-(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-[3-(trifluoromethyl)phenoxy]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid (CID 59368703) is 3-[2-fluoro-4-[[8-methyl-1-[2-[3-(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-[3-(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-[3-(trifluoromethyl)phenoxy]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid is Cc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CCOc1cccc(C(F)(F)F)c1)CCC2.
What is the InChIKey of 3-[2-fluoro-4-[[8-methyl-1-[2-[3-(trifluoromethyl)phenoxy]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The InChIKey is RVKHQNOXCCWGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F4N2O3/c1-19-22(18-34-24-11-9-20(26(30)17-24)10-12-27(36)37)8-7-21-4-3-13-35(28(19)21)14-15-38-25-6-2-5-23(16-25)29(31,32)33/h2,5-9,11,16-17,34H,3-4,10,12-15,18H2,1H3,(H,36,37).
What are the key properties of 3-[2-fluoro-4-[[8-methyl-1-[2-[3-(trifluoromethyl)phenoxy]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
3-[2-fluoro-4-[[8-methyl-1-[2-[3-(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-[3-(trifluoromethyl)phenoxy]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid is sourced from PubChem (CID 59368703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).