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

C35H27F3N2O — CID 66914583

IUPAC3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]aniline
SMILESCOc1ccc2cc(CNc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)ccc2c1
InChIInChI=1S/C35H27F3N2O/c1-41-30-16-15-25-18-24(13-14-26(25)20-30)21-39-29-10-5-9-27(19-29)33-28(17-23-7-3-2-4-8-23)22-40-34-31(33)11-6-12-32(34)35(36,37)38/h2-16,18-20,22,39H,17,21H2,1H3
InChIKeyRUVFZSWXWXBSQF-UHFFFAOYSA-N
MW548.61 g/mol
LogP9.29
Rot. Bonds7

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

3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]aniline (PubChem CID 66914583) has the molecular formula C35H27F3N2O and a molecular weight of 548.61 g/mol. Its IUPAC name is 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]aniline
PubChem CID66914583
Molecular FormulaC35H27F3N2O
Molecular Weight548.61 g/mol
Exact Mass548.21
IUPAC Name3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]aniline
SMILESCOc1ccc2cc(CNc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)ccc2c1
InChIInChI=1S/C35H27F3N2O/c1-41-30-16-15-25-18-24(13-14-26(25)20-30)21-39-29-10-5-9-27(19-29)33-28(17-23-7-3-2-4-8-23)22-40-34-31(33)11-6-12-32(34)35(36,37)38/h2-16,18-20,22,39H,17,21H2,1H3
InChIKeyRUVFZSWXWXBSQF-UHFFFAOYSA-N
XLogP9.29
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.61
LogP ≤ 59.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]aniline?
The IUPAC name of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]aniline (CID 66914583) is 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]aniline.
What is the SMILES notation for 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]aniline?
The canonical SMILES for 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]aniline is COc1ccc2cc(CNc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)ccc2c1.
What is the InChIKey of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]aniline?
The InChIKey is RUVFZSWXWXBSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27F3N2O/c1-41-30-16-15-25-18-24(13-14-26(25)20-30)21-39-29-10-5-9-27(19-29)33-28(17-23-7-3-2-4-8-23)22-40-34-31(33)11-6-12-32(34)35(36,37)38/h2-16,18-20,22,39H,17,21H2,1H3.
What are the key properties of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]aniline?
3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]aniline has a molecular weight of 548.61 g/mol, XLogP of 9.29, 7 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-methoxynaphthalen-2-yl)methyl]aniline is sourced from PubChem (CID 66914583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).