3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(6-chloro-3-pyridinyl)methyl]aniline

C29H21ClF3N3 — CID 86598764

IUPAC3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(6-chloro-3-pyridinyl)methyl]aniline
SMILESFC(F)(F)c1cccc2c(-c3cccc(NCc4ccc(Cl)nc4)c3)c(Cc3ccccc3)cnc12
InChIInChI=1S/C29H21ClF3N3/c30-26-13-12-20(17-35-26)16-34-23-9-4-8-21(15-23)27-22(14-19-6-2-1-3-7-19)18-36-28-24(27)10-5-11-25(28)29(31,32)33/h1-13,15,17-18,34H,14,16H2
InChIKeyBGLPTALIEGAEOX-UHFFFAOYSA-N
MW503.96 g/mol
LogP8.17
Rot. Bonds6

About 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(6-chloro-3-pyridinyl)methyl]aniline

3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(6-chloro-3-pyridinyl)methyl]aniline (PubChem CID 86598764) has the molecular formula C29H21ClF3N3 and a molecular weight of 503.96 g/mol. Its IUPAC name is 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(6-chloro-3-pyridinyl)methyl]aniline.

Molecular Properties

Compound Name3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(6-chloro-3-pyridinyl)methyl]aniline
PubChem CID86598764
Molecular FormulaC29H21ClF3N3
Molecular Weight503.96 g/mol
Exact Mass503.14
IUPAC Name3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(6-chloro-3-pyridinyl)methyl]aniline
SMILESFC(F)(F)c1cccc2c(-c3cccc(NCc4ccc(Cl)nc4)c3)c(Cc3ccccc3)cnc12
InChIInChI=1S/C29H21ClF3N3/c30-26-13-12-20(17-35-26)16-34-23-9-4-8-21(15-23)27-22(14-19-6-2-1-3-7-19)18-36-28-24(27)10-5-11-25(28)29(31,32)33/h1-13,15,17-18,34H,14,16H2
InChIKeyBGLPTALIEGAEOX-UHFFFAOYSA-N
XLogP8.17
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.96
LogP ≤ 58.17
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-[(6-chloro-3-pyridinyl)methyl]aniline?
The IUPAC name of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(6-chloro-3-pyridinyl)methyl]aniline (CID 86598764) is 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(6-chloro-3-pyridinyl)methyl]aniline.
What is the SMILES notation for 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(6-chloro-3-pyridinyl)methyl]aniline?
The canonical SMILES for 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(6-chloro-3-pyridinyl)methyl]aniline is FC(F)(F)c1cccc2c(-c3cccc(NCc4ccc(Cl)nc4)c3)c(Cc3ccccc3)cnc12.
What is the InChIKey of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(6-chloro-3-pyridinyl)methyl]aniline?
The InChIKey is BGLPTALIEGAEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF3N3/c30-26-13-12-20(17-35-26)16-34-23-9-4-8-21(15-23)27-22(14-19-6-2-1-3-7-19)18-36-28-24(27)10-5-11-25(28)29(31,32)33/h1-13,15,17-18,34H,14,16H2.
What are the key properties of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(6-chloro-3-pyridinyl)methyl]aniline?
3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(6-chloro-3-pyridinyl)methyl]aniline has a molecular weight of 503.96 g/mol, XLogP of 8.17, 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-[(6-chloro-3-pyridinyl)methyl]aniline is sourced from PubChem (CID 86598764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).