3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2,6-dichloro-4-pyridinyl)methyl]aniline

C29H20Cl2F3N3 — CID 86598800

IUPAC3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2,6-dichloro-4-pyridinyl)methyl]aniline
SMILESFC(F)(F)c1cccc2c(-c3cccc(NCc4cc(Cl)nc(Cl)c4)c3)c(Cc3ccccc3)cnc12
InChIInChI=1S/C29H20Cl2F3N3/c30-25-13-19(14-26(31)37-25)16-35-22-9-4-8-20(15-22)27-21(12-18-6-2-1-3-7-18)17-36-28-23(27)10-5-11-24(28)29(32,33)34/h1-11,13-15,17,35H,12,16H2
InChIKeyJSESUHQFJZCLCH-UHFFFAOYSA-N
MW538.40 g/mol
LogP8.83
Rot. Bonds6

About 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2,6-dichloro-4-pyridinyl)methyl]aniline

3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2,6-dichloro-4-pyridinyl)methyl]aniline (PubChem CID 86598800) has the molecular formula C29H20Cl2F3N3 and a molecular weight of 538.40 g/mol. Its IUPAC name is 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2,6-dichloro-4-pyridinyl)methyl]aniline.

Molecular Properties

Compound Name3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2,6-dichloro-4-pyridinyl)methyl]aniline
PubChem CID86598800
Molecular FormulaC29H20Cl2F3N3
Molecular Weight538.40 g/mol
Exact Mass537.10
IUPAC Name3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2,6-dichloro-4-pyridinyl)methyl]aniline
SMILESFC(F)(F)c1cccc2c(-c3cccc(NCc4cc(Cl)nc(Cl)c4)c3)c(Cc3ccccc3)cnc12
InChIInChI=1S/C29H20Cl2F3N3/c30-25-13-19(14-26(31)37-25)16-35-22-9-4-8-20(15-22)27-21(12-18-6-2-1-3-7-18)17-36-28-23(27)10-5-11-24(28)29(32,33)34/h1-11,13-15,17,35H,12,16H2
InChIKeyJSESUHQFJZCLCH-UHFFFAOYSA-N
XLogP8.83
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.40
LogP ≤ 58.83
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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Related Compounds

CID 9820134
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CID 10354294
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CID 70673567
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CID 9910932
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CID 10478229
CID 10478229
CID 11995820
CID 11995820
CID 24897658
CID 24897658
CID 44820000
CID 44820000
CID 46929448
CID 46929448
CID 9975633
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CID 67668
CID 67668
CID 90262
CID 90262

Frequently Asked Questions

What is the IUPAC name of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2,6-dichloro-4-pyridinyl)methyl]aniline?
The IUPAC name of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2,6-dichloro-4-pyridinyl)methyl]aniline (CID 86598800) is 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2,6-dichloro-4-pyridinyl)methyl]aniline.
What is the SMILES notation for 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2,6-dichloro-4-pyridinyl)methyl]aniline?
The canonical SMILES for 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2,6-dichloro-4-pyridinyl)methyl]aniline is FC(F)(F)c1cccc2c(-c3cccc(NCc4cc(Cl)nc(Cl)c4)c3)c(Cc3ccccc3)cnc12.
What is the InChIKey of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2,6-dichloro-4-pyridinyl)methyl]aniline?
The InChIKey is JSESUHQFJZCLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Cl2F3N3/c30-25-13-19(14-26(31)37-25)16-35-22-9-4-8-20(15-22)27-21(12-18-6-2-1-3-7-18)17-36-28-23(27)10-5-11-24(28)29(32,33)34/h1-11,13-15,17,35H,12,16H2.
What are the key properties of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2,6-dichloro-4-pyridinyl)methyl]aniline?
3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2,6-dichloro-4-pyridinyl)methyl]aniline has a molecular weight of 538.40 g/mol, XLogP of 8.83, 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-[(2,6-dichloro-4-pyridinyl)methyl]aniline is sourced from PubChem (CID 86598800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).