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

C29H30F4N2O2 — CID 59368571

IUPAC3-[2-fluoro-4-[[8-methyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
SMILESCc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CCc1ccc(C(F)(F)F)cc1)CCC2
InChIInChI=1S/C29H30F4N2O2/c1-19-23(18-34-25-12-8-21(26(30)17-25)9-13-27(36)37)7-6-22-3-2-15-35(28(19)22)16-14-20-4-10-24(11-5-20)29(31,32)33/h4-8,10-12,17,34H,2-3,9,13-16,18H2,1H3,(H,36,37)
InChIKeyLSOWKYAIIDCQCJ-UHFFFAOYSA-N
MW514.56 g/mol
LogP6.78
Rot. Bonds9

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

3-[2-fluoro-4-[[8-methyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid (PubChem CID 59368571) has the molecular formula C29H30F4N2O2 and a molecular weight of 514.56 g/mol. Its IUPAC name is 3-[2-fluoro-4-[[8-methyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[[8-methyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
PubChem CID59368571
Molecular FormulaC29H30F4N2O2
Molecular Weight514.56 g/mol
Exact Mass514.22
IUPAC Name3-[2-fluoro-4-[[8-methyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
SMILESCc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CCc1ccc(C(F)(F)F)cc1)CCC2
InChIInChI=1S/C29H30F4N2O2/c1-19-23(18-34-25-12-8-21(26(30)17-25)9-13-27(36)37)7-6-22-3-2-15-35(28(19)22)16-14-20-4-10-24(11-5-20)29(31,32)33/h4-8,10-12,17,34H,2-3,9,13-16,18H2,1H3,(H,36,37)
InChIKeyLSOWKYAIIDCQCJ-UHFFFAOYSA-N
XLogP6.78
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.56
LogP ≤ 56.78
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-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[[8-methyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid (CID 59368571) is 3-[2-fluoro-4-[[8-methyl-1-[2-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[[8-methyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid is Cc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CCc1ccc(C(F)(F)F)cc1)CCC2.
What is the InChIKey of 3-[2-fluoro-4-[[8-methyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The InChIKey is LSOWKYAIIDCQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F4N2O2/c1-19-23(18-34-25-12-8-21(26(30)17-25)9-13-27(36)37)7-6-22-3-2-15-35(28(19)22)16-14-20-4-10-24(11-5-20)29(31,32)33/h4-8,10-12,17,34H,2-3,9,13-16,18H2,1H3,(H,36,37).
What are the key properties of 3-[2-fluoro-4-[[8-methyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
3-[2-fluoro-4-[[8-methyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid has a molecular weight of 514.56 g/mol, XLogP of 6.78, 9 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-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid is sourced from PubChem (CID 59368571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).