3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(5-methylthiophen-2-yl)methyl]aniline

C29H23F3N2S — CID 66913731

IUPAC3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(5-methylthiophen-2-yl)methyl]aniline
SMILESCc1ccc(CNc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)s1
InChIInChI=1S/C29H23F3N2S/c1-19-13-14-24(35-19)18-33-23-10-5-9-21(16-23)27-22(15-20-7-3-2-4-8-20)17-34-28-25(27)11-6-12-26(28)29(30,31)32/h2-14,16-17,33H,15,18H2,1H3
InChIKeyBTHWDPQSUWTPHD-UHFFFAOYSA-N
MW488.58 g/mol
LogP8.49
Rot. Bonds6

About 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(5-methylthiophen-2-yl)methyl]aniline

3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(5-methylthiophen-2-yl)methyl]aniline (PubChem CID 66913731) has the molecular formula C29H23F3N2S and a molecular weight of 488.58 g/mol. Its IUPAC name is 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(5-methylthiophen-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(5-methylthiophen-2-yl)methyl]aniline
PubChem CID66913731
Molecular FormulaC29H23F3N2S
Molecular Weight488.58 g/mol
Exact Mass488.15
IUPAC Name3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(5-methylthiophen-2-yl)methyl]aniline
SMILESCc1ccc(CNc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)s1
InChIInChI=1S/C29H23F3N2S/c1-19-13-14-24(35-19)18-33-23-10-5-9-21(16-23)27-22(15-20-7-3-2-4-8-20)17-34-28-25(27)11-6-12-26(28)29(30,31)32/h2-14,16-17,33H,15,18H2,1H3
InChIKeyBTHWDPQSUWTPHD-UHFFFAOYSA-N
XLogP8.49
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 58.49
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-[(5-methylthiophen-2-yl)methyl]aniline?
The IUPAC name of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(5-methylthiophen-2-yl)methyl]aniline (CID 66913731) is 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(5-methylthiophen-2-yl)methyl]aniline.
What is the SMILES notation for 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(5-methylthiophen-2-yl)methyl]aniline?
The canonical SMILES for 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(5-methylthiophen-2-yl)methyl]aniline is Cc1ccc(CNc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)s1.
What is the InChIKey of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(5-methylthiophen-2-yl)methyl]aniline?
The InChIKey is BTHWDPQSUWTPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N2S/c1-19-13-14-24(35-19)18-33-23-10-5-9-21(16-23)27-22(15-20-7-3-2-4-8-20)17-34-28-25(27)11-6-12-26(28)29(30,31)32/h2-14,16-17,33H,15,18H2,1H3.
What are the key properties of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(5-methylthiophen-2-yl)methyl]aniline?
3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(5-methylthiophen-2-yl)methyl]aniline has a molecular weight of 488.58 g/mol, XLogP of 8.49, 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-[(5-methylthiophen-2-yl)methyl]aniline is sourced from PubChem (CID 66913731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).