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

C29H21F3N2O2 — CID 24936148

IUPAC2-[5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid
SMILESO=C(O)Cc1cccc2c(NCc3cccc(-c4ccnc5c(C(F)(F)F)cccc45)c3)cccc12
InChIInChI=1S/C29H21F3N2O2/c30-29(31,32)25-11-3-10-24-22(13-14-33-28(24)25)19-6-1-5-18(15-19)17-34-26-12-4-8-21-20(16-27(35)36)7-2-9-23(21)26/h1-15,34H,16-17H2,(H,35,36)
InChIKeyYLJKCCPSAPDTDJ-UHFFFAOYSA-N
MW486.49 g/mol
LogP7.31
Rot. Bonds6

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

2-[5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid (PubChem CID 24936148) has the molecular formula C29H21F3N2O2 and a molecular weight of 486.49 g/mol. Its IUPAC name is 2-[5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid
PubChem CID24936148
Molecular FormulaC29H21F3N2O2
Molecular Weight486.49 g/mol
Exact Mass486.16
IUPAC Name2-[5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid
SMILESO=C(O)Cc1cccc2c(NCc3cccc(-c4ccnc5c(C(F)(F)F)cccc45)c3)cccc12
InChIInChI=1S/C29H21F3N2O2/c30-29(31,32)25-11-3-10-24-22(13-14-33-28(24)25)19-6-1-5-18(15-19)17-34-26-12-4-8-21-20(16-27(35)36)7-2-9-23(21)26/h1-15,34H,16-17H2,(H,35,36)
InChIKeyYLJKCCPSAPDTDJ-UHFFFAOYSA-N
XLogP7.31
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid?
The IUPAC name of 2-[5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid (CID 24936148) is 2-[5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid?
The canonical SMILES for 2-[5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid is O=C(O)Cc1cccc2c(NCc3cccc(-c4ccnc5c(C(F)(F)F)cccc45)c3)cccc12.
What is the InChIKey of 2-[5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid?
The InChIKey is YLJKCCPSAPDTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N2O2/c30-29(31,32)25-11-3-10-24-22(13-14-33-28(24)25)19-6-1-5-18(15-19)17-34-26-12-4-8-21-20(16-27(35)36)7-2-9-23(21)26/h1-15,34H,16-17H2,(H,35,36).
What are the key properties of 2-[5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid?
2-[5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid has a molecular weight of 486.49 g/mol, XLogP of 7.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid is sourced from PubChem (CID 24936148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).