1-[2-(trifluoromethyl)phenyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine

C21H21F3N2O3S — CID 53273098

IUPAC1-[2-(trifluoromethyl)phenyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine
SMILESCOc1cc(-c2cnc(CNCc3ccccc3C(F)(F)F)s2)cc(OC)c1OC
InChIInChI=1S/C21H21F3N2O3S/c1-27-16-8-14(9-17(28-2)20(16)29-3)18-11-26-19(30-18)12-25-10-13-6-4-5-7-15(13)21(22,23)24/h4-9,11,25H,10,12H2,1-3H3
InChIKeySLVAHWLHIFTJRK-UHFFFAOYSA-N
MW438.47 g/mol
LogP5.14
Rot. Bonds8

About 1-[2-(trifluoromethyl)phenyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine

1-[2-(trifluoromethyl)phenyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine (PubChem CID 53273098) has the molecular formula C21H21F3N2O3S and a molecular weight of 438.47 g/mol. Its IUPAC name is 1-[2-(trifluoromethyl)phenyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine.

Molecular Properties

Compound Name1-[2-(trifluoromethyl)phenyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine
PubChem CID53273098
Molecular FormulaC21H21F3N2O3S
Molecular Weight438.47 g/mol
Exact Mass438.12
IUPAC Name1-[2-(trifluoromethyl)phenyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine
SMILESCOc1cc(-c2cnc(CNCc3ccccc3C(F)(F)F)s2)cc(OC)c1OC
InChIInChI=1S/C21H21F3N2O3S/c1-27-16-8-14(9-17(28-2)20(16)29-3)18-11-26-19(30-18)12-25-10-13-6-4-5-7-15(13)21(22,23)24/h4-9,11,25H,10,12H2,1-3H3
InChIKeySLVAHWLHIFTJRK-UHFFFAOYSA-N
XLogP5.14
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.47
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethyl)phenyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine?
The IUPAC name of 1-[2-(trifluoromethyl)phenyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine (CID 53273098) is 1-[2-(trifluoromethyl)phenyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine.
What is the SMILES notation for 1-[2-(trifluoromethyl)phenyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine?
The canonical SMILES for 1-[2-(trifluoromethyl)phenyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine is COc1cc(-c2cnc(CNCc3ccccc3C(F)(F)F)s2)cc(OC)c1OC.
What is the InChIKey of 1-[2-(trifluoromethyl)phenyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine?
The InChIKey is SLVAHWLHIFTJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3S/c1-27-16-8-14(9-17(28-2)20(16)29-3)18-11-26-19(30-18)12-25-10-13-6-4-5-7-15(13)21(22,23)24/h4-9,11,25H,10,12H2,1-3H3.
What are the key properties of 1-[2-(trifluoromethyl)phenyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine?
1-[2-(trifluoromethyl)phenyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine has a molecular weight of 438.47 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethyl)phenyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine is sourced from PubChem (CID 53273098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).