6-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-2-carboxylic acid

C29H21F3N2O2 — CID 25226507

IUPAC6-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-2-carboxylic acid
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(CNc2ccc3cc(C(=O)O)ccc3c2)c1
InChIInChI=1S/C29H21F3N2O2/c1-17-15-34-27-24(6-3-7-25(27)29(30,31)32)26(17)21-5-2-4-18(12-21)16-33-23-11-10-19-13-22(28(35)36)9-8-20(19)14-23/h2-15,33H,16H2,1H3,(H,35,36)
InChIKeyGZXREKRXEOJHIG-UHFFFAOYSA-N
MW486.49 g/mol
LogP7.69
Rot. Bonds5

About 6-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-2-carboxylic acid

6-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-2-carboxylic acid (PubChem CID 25226507) has the molecular formula C29H21F3N2O2 and a molecular weight of 486.49 g/mol. Its IUPAC name is 6-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-2-carboxylic acid
PubChem CID25226507
Molecular FormulaC29H21F3N2O2
Molecular Weight486.49 g/mol
Exact Mass486.16
IUPAC Name6-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-2-carboxylic acid
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(CNc2ccc3cc(C(=O)O)ccc3c2)c1
InChIInChI=1S/C29H21F3N2O2/c1-17-15-34-27-24(6-3-7-25(27)29(30,31)32)26(17)21-5-2-4-18(12-21)16-33-23-11-10-19-13-22(28(35)36)9-8-20(19)14-23/h2-15,33H,16H2,1H3,(H,35,36)
InChIKeyGZXREKRXEOJHIG-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 6-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-2-carboxylic acid (CID 25226507) is 6-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-2-carboxylic acid is Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(CNc2ccc3cc(C(=O)O)ccc3c2)c1.
What is the InChIKey of 6-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-2-carboxylic acid?
The InChIKey is GZXREKRXEOJHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N2O2/c1-17-15-34-27-24(6-3-7-25(27)29(30,31)32)26(17)21-5-2-4-18(12-21)16-33-23-11-10-19-13-22(28(35)36)9-8-20(19)14-23/h2-15,33H,16H2,1H3,(H,35,36).
What are the key properties of 6-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-2-carboxylic acid?
6-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-2-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 6-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-2-carboxylic acid is sourced from PubChem (CID 25226507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).