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

C29H21F3N2O2 — CID 25225379

IUPAC2-[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid
SMILESO=C(O)Cc1ccc(NCc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c2ccccc12
InChIInChI=1S/C29H21F3N2O2/c30-29(31,32)25-10-4-9-24-22(13-14-33-28(24)25)19-6-3-5-18(15-19)17-34-26-12-11-20(16-27(35)36)21-7-1-2-8-23(21)26/h1-15,34H,16-17H2,(H,35,36)
InChIKeyOTMIPICITGNFSH-UHFFFAOYSA-N
MW486.49 g/mol
LogP7.31
Rot. Bonds6

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

2-[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid (PubChem CID 25225379) has the molecular formula C29H21F3N2O2 and a molecular weight of 486.49 g/mol. Its IUPAC name is 2-[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid
PubChem CID25225379
Molecular FormulaC29H21F3N2O2
Molecular Weight486.49 g/mol
Exact Mass486.16
IUPAC Name2-[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid
SMILESO=C(O)Cc1ccc(NCc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c2ccccc12
InChIInChI=1S/C29H21F3N2O2/c30-29(31,32)25-10-4-9-24-22(13-14-33-28(24)25)19-6-3-5-18(15-19)17-34-26-12-11-20(16-27(35)36)21-7-1-2-8-23(21)26/h1-15,34H,16-17H2,(H,35,36)
InChIKeyOTMIPICITGNFSH-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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid (CID 25225379) is 2-[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid is O=C(O)Cc1ccc(NCc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c2ccccc12.
What is the InChIKey of 2-[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid?
The InChIKey is OTMIPICITGNFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N2O2/c30-29(31,32)25-10-4-9-24-22(13-14-33-28(24)25)19-6-3-5-18(15-19)17-34-26-12-11-20(16-27(35)36)21-7-1-2-8-23(21)26/h1-15,34H,16-17H2,(H,35,36).
What are the key properties of 2-[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid?
2-[4-[[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-[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid is sourced from PubChem (CID 25225379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).