[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-(5-methylthiophen-2-yl)methanamine

C29H23F3N2S — CID 66913728

IUPAC[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-(5-methylthiophen-2-yl)methanamine
SMILESCc1ccc(C(N)c2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)s1
InChIInChI=1S/C29H23F3N2S/c1-18-13-14-25(35-18)27(33)21-10-5-9-20(16-21)26-22(15-19-7-3-2-4-8-19)17-34-28-23(26)11-6-12-24(28)29(30,31)32/h2-14,16-17,27H,15,33H2,1H3
InChIKeyZZCQNEWBLJFRKU-UHFFFAOYSA-N
MW488.58 g/mol
LogP7.93
Rot. Bonds5

About [3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-(5-methylthiophen-2-yl)methanamine

[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-(5-methylthiophen-2-yl)methanamine (PubChem CID 66913728) 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]phenyl]-(5-methylthiophen-2-yl)methanamine.

Molecular Properties

Compound Name[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-(5-methylthiophen-2-yl)methanamine
PubChem CID66913728
Molecular FormulaC29H23F3N2S
Molecular Weight488.58 g/mol
Exact Mass488.15
IUPAC Name[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-(5-methylthiophen-2-yl)methanamine
SMILESCc1ccc(C(N)c2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)s1
InChIInChI=1S/C29H23F3N2S/c1-18-13-14-25(35-18)27(33)21-10-5-9-20(16-21)26-22(15-19-7-3-2-4-8-19)17-34-28-23(26)11-6-12-24(28)29(30,31)32/h2-14,16-17,27H,15,33H2,1H3
InChIKeyZZCQNEWBLJFRKU-UHFFFAOYSA-N
XLogP7.93
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 57.93
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]phenyl]-(5-methylthiophen-2-yl)methanamine?
The IUPAC name of [3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-(5-methylthiophen-2-yl)methanamine (CID 66913728) is [3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-(5-methylthiophen-2-yl)methanamine.
What is the SMILES notation for [3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-(5-methylthiophen-2-yl)methanamine?
The canonical SMILES for [3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-(5-methylthiophen-2-yl)methanamine is Cc1ccc(C(N)c2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)s1.
What is the InChIKey of [3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-(5-methylthiophen-2-yl)methanamine?
The InChIKey is ZZCQNEWBLJFRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N2S/c1-18-13-14-25(35-18)27(33)21-10-5-9-20(16-21)26-22(15-19-7-3-2-4-8-19)17-34-28-23(26)11-6-12-24(28)29(30,31)32/h2-14,16-17,27H,15,33H2,1H3.
What are the key properties of [3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-(5-methylthiophen-2-yl)methanamine?
[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-(5-methylthiophen-2-yl)methanamine has a molecular weight of 488.58 g/mol, XLogP of 7.93, 5 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]phenyl]-(5-methylthiophen-2-yl)methanamine is sourced from PubChem (CID 66913728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).