2-[5-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid

C30H23F3N2O2 — CID 24936147

IUPAC2-[5-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(CNc2cccc3c(CC(=O)O)cccc23)c1
InChIInChI=1S/C30H23F3N2O2/c1-18-16-35-29-24(11-4-12-25(29)30(31,32)33)28(18)21-8-2-6-19(14-21)17-34-26-13-5-9-22-20(15-27(36)37)7-3-10-23(22)26/h2-14,16,34H,15,17H2,1H3,(H,36,37)
InChIKeyOHDRXCKGYPYQAU-UHFFFAOYSA-N
MW500.52 g/mol
LogP7.62
Rot. Bonds6

About 2-[5-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid

2-[5-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid (PubChem CID 24936147) has the molecular formula C30H23F3N2O2 and a molecular weight of 500.52 g/mol. Its IUPAC name is 2-[5-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid
PubChem CID24936147
Molecular FormulaC30H23F3N2O2
Molecular Weight500.52 g/mol
Exact Mass500.17
IUPAC Name2-[5-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(CNc2cccc3c(CC(=O)O)cccc23)c1
InChIInChI=1S/C30H23F3N2O2/c1-18-16-35-29-24(11-4-12-25(29)30(31,32)33)28(18)21-8-2-6-19(14-21)17-34-26-13-5-9-22-20(15-27(36)37)7-3-10-23(22)26/h2-14,16,34H,15,17H2,1H3,(H,36,37)
InChIKeyOHDRXCKGYPYQAU-UHFFFAOYSA-N
XLogP7.62
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid?
The IUPAC name of 2-[5-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid (CID 24936147) is 2-[5-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid?
The canonical SMILES for 2-[5-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid is Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(CNc2cccc3c(CC(=O)O)cccc23)c1.
What is the InChIKey of 2-[5-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid?
The InChIKey is OHDRXCKGYPYQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N2O2/c1-18-16-35-29-24(11-4-12-25(29)30(31,32)33)28(18)21-8-2-6-19(14-21)17-34-26-13-5-9-22-20(15-27(36)37)7-3-10-23(22)26/h2-14,16,34H,15,17H2,1H3,(H,36,37).
What are the key properties of 2-[5-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid?
2-[5-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid has a molecular weight of 500.52 g/mol, XLogP of 7.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid is sourced from PubChem (CID 24936147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).