3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2-chloroquinolin-3-yl)methyl]aniline

C33H23ClF3N3 — CID 86598763

IUPAC3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2-chloroquinolin-3-yl)methyl]aniline
SMILESFC(F)(F)c1cccc2c(-c3cccc(NCc4cc5ccccc5nc4Cl)c3)c(Cc3ccccc3)cnc12
InChIInChI=1S/C33H23ClF3N3/c34-32-25(17-22-10-4-5-15-29(22)40-32)20-38-26-12-6-11-23(18-26)30-24(16-21-8-2-1-3-9-21)19-39-31-27(30)13-7-14-28(31)33(35,36)37/h1-15,17-19,38H,16,20H2
InChIKeyKICZBMRVPUUEQN-UHFFFAOYSA-N
MW554.02 g/mol
LogP9.33
Rot. Bonds6

About 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2-chloroquinolin-3-yl)methyl]aniline

3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2-chloroquinolin-3-yl)methyl]aniline (PubChem CID 86598763) has the molecular formula C33H23ClF3N3 and a molecular weight of 554.02 g/mol. Its IUPAC name is 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2-chloroquinolin-3-yl)methyl]aniline.

Molecular Properties

Compound Name3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2-chloroquinolin-3-yl)methyl]aniline
PubChem CID86598763
Molecular FormulaC33H23ClF3N3
Molecular Weight554.02 g/mol
Exact Mass553.15
IUPAC Name3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2-chloroquinolin-3-yl)methyl]aniline
SMILESFC(F)(F)c1cccc2c(-c3cccc(NCc4cc5ccccc5nc4Cl)c3)c(Cc3ccccc3)cnc12
InChIInChI=1S/C33H23ClF3N3/c34-32-25(17-22-10-4-5-15-29(22)40-32)20-38-26-12-6-11-23(18-26)30-24(16-21-8-2-1-3-9-21)19-39-31-27(30)13-7-14-28(31)33(35,36)37/h1-15,17-19,38H,16,20H2
InChIKeyKICZBMRVPUUEQN-UHFFFAOYSA-N
XLogP9.33
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.02
LogP ≤ 59.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2-chloroquinolin-3-yl)methyl]aniline?
The IUPAC name of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2-chloroquinolin-3-yl)methyl]aniline (CID 86598763) is 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2-chloroquinolin-3-yl)methyl]aniline.
What is the SMILES notation for 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2-chloroquinolin-3-yl)methyl]aniline?
The canonical SMILES for 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2-chloroquinolin-3-yl)methyl]aniline is FC(F)(F)c1cccc2c(-c3cccc(NCc4cc5ccccc5nc4Cl)c3)c(Cc3ccccc3)cnc12.
What is the InChIKey of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2-chloroquinolin-3-yl)methyl]aniline?
The InChIKey is KICZBMRVPUUEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23ClF3N3/c34-32-25(17-22-10-4-5-15-29(22)40-32)20-38-26-12-6-11-23(18-26)30-24(16-21-8-2-1-3-9-21)19-39-31-27(30)13-7-14-28(31)33(35,36)37/h1-15,17-19,38H,16,20H2.
What are the key properties of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2-chloroquinolin-3-yl)methyl]aniline?
3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2-chloroquinolin-3-yl)methyl]aniline has a molecular weight of 554.02 g/mol, XLogP of 9.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2-chloroquinolin-3-yl)methyl]aniline is sourced from PubChem (CID 86598763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).