3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2-methoxynaphthalen-1-yl)methyl]aniline

C35H27F3N2O — CID 66914444

IUPAC3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2-methoxynaphthalen-1-yl)methyl]aniline
SMILESCOc1ccc2ccccc2c1CNc1cccc(-c2c(Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)c1
InChIInChI=1S/C35H27F3N2O/c1-41-32-18-17-24-11-5-6-14-28(24)30(32)22-39-27-13-7-12-25(20-27)33-26(19-23-9-3-2-4-10-23)21-40-34-29(33)15-8-16-31(34)35(36,37)38/h2-18,20-21,39H,19,22H2,1H3
InChIKeyRQUNGQDEJVKALW-UHFFFAOYSA-N
MW548.61 g/mol
LogP9.29
Rot. Bonds7

About 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2-methoxynaphthalen-1-yl)methyl]aniline

3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2-methoxynaphthalen-1-yl)methyl]aniline (PubChem CID 66914444) 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-[(2-methoxynaphthalen-1-yl)methyl]aniline.

Molecular Properties

Compound Name3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2-methoxynaphthalen-1-yl)methyl]aniline
PubChem CID66914444
Molecular FormulaC35H27F3N2O
Molecular Weight548.61 g/mol
Exact Mass548.21
IUPAC Name3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2-methoxynaphthalen-1-yl)methyl]aniline
SMILESCOc1ccc2ccccc2c1CNc1cccc(-c2c(Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)c1
InChIInChI=1S/C35H27F3N2O/c1-41-32-18-17-24-11-5-6-14-28(24)30(32)22-39-27-13-7-12-25(20-27)33-26(19-23-9-3-2-4-10-23)21-40-34-29(33)15-8-16-31(34)35(36,37)38/h2-18,20-21,39H,19,22H2,1H3
InChIKeyRQUNGQDEJVKALW-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-[(2-methoxynaphthalen-1-yl)methyl]aniline?
The IUPAC name of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2-methoxynaphthalen-1-yl)methyl]aniline (CID 66914444) is 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2-methoxynaphthalen-1-yl)methyl]aniline.
What is the SMILES notation for 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2-methoxynaphthalen-1-yl)methyl]aniline?
The canonical SMILES for 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2-methoxynaphthalen-1-yl)methyl]aniline is COc1ccc2ccccc2c1CNc1cccc(-c2c(Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)c1.
What is the InChIKey of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2-methoxynaphthalen-1-yl)methyl]aniline?
The InChIKey is RQUNGQDEJVKALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27F3N2O/c1-41-32-18-17-24-11-5-6-14-28(24)30(32)22-39-27-13-7-12-25(20-27)33-26(19-23-9-3-2-4-10-23)21-40-34-29(33)15-8-16-31(34)35(36,37)38/h2-18,20-21,39H,19,22H2,1H3.
What are the key properties of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2-methoxynaphthalen-1-yl)methyl]aniline?
3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2-methoxynaphthalen-1-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-[(2-methoxynaphthalen-1-yl)methyl]aniline is sourced from PubChem (CID 66914444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).