5-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-carboxylic acid

C29H21F3N2O2 — CID 25225972

IUPAC5-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-carboxylic acid
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(CNc2cccc3c(C(=O)O)cccc23)c1
InChIInChI=1S/C29H21F3N2O2/c1-17-15-34-27-23(11-4-12-24(27)29(30,31)32)26(17)19-7-2-6-18(14-19)16-33-25-13-5-8-20-21(25)9-3-10-22(20)28(35)36/h2-15,33H,16H2,1H3,(H,35,36)
InChIKeyXUYCHDZCYJHBGB-UHFFFAOYSA-N
MW486.49 g/mol
LogP7.69
Rot. Bonds5

About 5-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-carboxylic acid

5-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-carboxylic acid (PubChem CID 25225972) has the molecular formula C29H21F3N2O2 and a molecular weight of 486.49 g/mol. Its IUPAC name is 5-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name5-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-carboxylic acid
PubChem CID25225972
Molecular FormulaC29H21F3N2O2
Molecular Weight486.49 g/mol
Exact Mass486.16
IUPAC Name5-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-carboxylic acid
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(CNc2cccc3c(C(=O)O)cccc23)c1
InChIInChI=1S/C29H21F3N2O2/c1-17-15-34-27-23(11-4-12-24(27)29(30,31)32)26(17)19-7-2-6-18(14-19)16-33-25-13-5-8-20-21(25)9-3-10-22(20)28(35)36/h2-15,33H,16H2,1H3,(H,35,36)
InChIKeyXUYCHDZCYJHBGB-UHFFFAOYSA-N
XLogP7.69
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-carboxylic acid?
The IUPAC name of 5-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-carboxylic acid (CID 25225972) is 5-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-carboxylic acid.
What is the SMILES notation for 5-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-carboxylic acid?
The canonical SMILES for 5-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-carboxylic acid is Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(CNc2cccc3c(C(=O)O)cccc23)c1.
What is the InChIKey of 5-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-carboxylic acid?
The InChIKey is XUYCHDZCYJHBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N2O2/c1-17-15-34-27-23(11-4-12-24(27)29(30,31)32)26(17)19-7-2-6-18(14-19)16-33-25-13-5-8-20-21(25)9-3-10-22(20)28(35)36/h2-15,33H,16H2,1H3,(H,35,36).
What are the key properties of 5-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-carboxylic acid?
5-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-carboxylic acid has a molecular weight of 486.49 g/mol, XLogP of 7.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-carboxylic acid is sourced from PubChem (CID 25225972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).