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

C36H27F3N2O2 — CID 25227069

IUPAC2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid
SMILESO=C(O)Cc1ccc(NCc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c2ccccc12
InChIInChI=1S/C36H27F3N2O2/c37-36(38,39)31-15-7-14-30-34(27(22-41-35(30)31)18-23-8-2-1-3-9-23)26-11-6-10-24(19-26)21-40-32-17-16-25(20-33(42)43)28-12-4-5-13-29(28)32/h1-17,19,22,40H,18,20-21H2,(H,42,43)
InChIKeyUUIQBDLORYXQJP-UHFFFAOYSA-N
MW576.62 g/mol
LogP8.90
Rot. Bonds8

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

2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid (PubChem CID 25227069) has the molecular formula C36H27F3N2O2 and a molecular weight of 576.62 g/mol. Its IUPAC name is 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid
PubChem CID25227069
Molecular FormulaC36H27F3N2O2
Molecular Weight576.62 g/mol
Exact Mass576.20
IUPAC Name2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid
SMILESO=C(O)Cc1ccc(NCc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c2ccccc12
InChIInChI=1S/C36H27F3N2O2/c37-36(38,39)31-15-7-14-30-34(27(22-41-35(30)31)18-23-8-2-1-3-9-23)26-11-6-10-24(19-26)21-40-32-17-16-25(20-33(42)43)28-12-4-5-13-29(28)32/h1-17,19,22,40H,18,20-21H2,(H,42,43)
InChIKeyUUIQBDLORYXQJP-UHFFFAOYSA-N
XLogP8.90
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.62
LogP ≤ 58.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid (CID 25227069) is 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid is O=C(O)Cc1ccc(NCc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c2ccccc12.
What is the InChIKey of 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid?
The InChIKey is UUIQBDLORYXQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27F3N2O2/c37-36(38,39)31-15-7-14-30-34(27(22-41-35(30)31)18-23-8-2-1-3-9-23)26-11-6-10-24(19-26)21-40-32-17-16-25(20-33(42)43)28-12-4-5-13-29(28)32/h1-17,19,22,40H,18,20-21H2,(H,42,43).
What are the key properties of 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid?
2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid has a molecular weight of 576.62 g/mol, XLogP of 8.90, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid is sourced from PubChem (CID 25227069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).