2-(4-methylphenyl)-N-(quinolin-4-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]thiophen-3-amine

C28H21F3N2OS — CID 141090431

IUPAC2-(4-methylphenyl)-N-(quinolin-4-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]thiophen-3-amine
SMILESCc1ccc(-c2sccc2N(Cc2ccnc3ccccc23)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C28H21F3N2OS/c1-19-6-8-20(9-7-19)27-26(15-17-35-27)33(22-10-12-23(13-11-22)34-28(29,30)31)18-21-14-16-32-25-5-3-2-4-24(21)25/h2-17H,18H2,1H3
InChIKeyLGUJJGVWYPASLD-UHFFFAOYSA-N
MW490.55 g/mol
LogP8.51
Rot. Bonds6

About 2-(4-methylphenyl)-N-(quinolin-4-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]thiophen-3-amine

2-(4-methylphenyl)-N-(quinolin-4-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]thiophen-3-amine (PubChem CID 141090431) has the molecular formula C28H21F3N2OS and a molecular weight of 490.55 g/mol. Its IUPAC name is 2-(4-methylphenyl)-N-(quinolin-4-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]thiophen-3-amine.

Molecular Properties

Compound Name2-(4-methylphenyl)-N-(quinolin-4-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]thiophen-3-amine
PubChem CID141090431
Molecular FormulaC28H21F3N2OS
Molecular Weight490.55 g/mol
Exact Mass490.13
IUPAC Name2-(4-methylphenyl)-N-(quinolin-4-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]thiophen-3-amine
SMILESCc1ccc(-c2sccc2N(Cc2ccnc3ccccc23)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C28H21F3N2OS/c1-19-6-8-20(9-7-19)27-26(15-17-35-27)33(22-10-12-23(13-11-22)34-28(29,30)31)18-21-14-16-32-25-5-3-2-4-24(21)25/h2-17H,18H2,1H3
InChIKeyLGUJJGVWYPASLD-UHFFFAOYSA-N
XLogP8.51
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.55
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-methylphenyl)-N-(quinolin-4-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]thiophen-3-amine with MolForge

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Related Compounds

Osi-930
CID 9868037
6-Methoxy-3-thiophen-3-yl-quinoline
CID 10083051
7-Methoxy-3-thiophen-3-yl-quinoline
CID 10331922
N,N,N'-trimethyl-N'-[[4-[4-(4-phenoxyanilino)quinolin-7-yl]-1,3-thiazol-2-yl]methyl]ethane-1,2-diamine
CID 44532462
N',N'-dimethyl-N-[[4-[4-(4-phenoxyanilino)quinolin-7-yl]-1,3-thiazol-2-yl]methyl]ethane-1,2-diamine
CID 44532464
1-(5-Cyclohexylpentyl)-3-[(2-methoxyphenyl)methylsulfanyl]quinolin-1-ium iodide
CID 72697302
1-(5-Cyclohexylpentyl)-3-[(3-methoxyphenyl)methylsulfanyl]quinolin-1-ium iodide
CID 72697304
1-(5-Cyclohexylpentyl)-3-(4-methoxyphenyl)sulfanylquinolin-1-ium iodide
CID 73346568
(2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 155510810
1-(5-Cyclohexylpentyl)-3-(3-methoxyphenyl)sulfanylquinolin-1-ium iodide
CID 53232271
1-(5-Cyclohexylpentyl)-3-[(4-methoxyphenyl)methylsulfanyl]quinolin-1-ium iodide
CID 72697306
1-(4-Methoxyphenyl)-3-thiophen-2-ylbenzo[f][1,7]naphthyridine
CID 137652285

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-N-(quinolin-4-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]thiophen-3-amine?
The IUPAC name of 2-(4-methylphenyl)-N-(quinolin-4-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]thiophen-3-amine (CID 141090431) is 2-(4-methylphenyl)-N-(quinolin-4-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]thiophen-3-amine.
What is the SMILES notation for 2-(4-methylphenyl)-N-(quinolin-4-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]thiophen-3-amine?
The canonical SMILES for 2-(4-methylphenyl)-N-(quinolin-4-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]thiophen-3-amine is Cc1ccc(-c2sccc2N(Cc2ccnc3ccccc23)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-N-(quinolin-4-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]thiophen-3-amine?
The InChIKey is LGUJJGVWYPASLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N2OS/c1-19-6-8-20(9-7-19)27-26(15-17-35-27)33(22-10-12-23(13-11-22)34-28(29,30)31)18-21-14-16-32-25-5-3-2-4-24(21)25/h2-17H,18H2,1H3.
What are the key properties of 2-(4-methylphenyl)-N-(quinolin-4-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]thiophen-3-amine?
2-(4-methylphenyl)-N-(quinolin-4-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]thiophen-3-amine has a molecular weight of 490.55 g/mol, XLogP of 8.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-N-(quinolin-4-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]thiophen-3-amine is sourced from PubChem (CID 141090431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).