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

C21H21F3N2O3S — CID 53273078

IUPAC1-[4-(trifluoromethyl)phenyl]-N-[[5-(2,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine
SMILESCOc1cc(OC)c(-c2cnc(CNCc3ccc(C(F)(F)F)cc3)s2)cc1OC
InChIInChI=1S/C21H21F3N2O3S/c1-27-16-9-18(29-3)17(28-2)8-15(16)19-11-26-20(30-19)12-25-10-13-4-6-14(7-5-13)21(22,23)24/h4-9,11,25H,10,12H2,1-3H3
InChIKeyWPQQPPBHJPBEAL-UHFFFAOYSA-N
MW438.47 g/mol
LogP5.14
Rot. Bonds8

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

1-[4-(trifluoromethyl)phenyl]-N-[[5-(2,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine (PubChem CID 53273078) has the molecular formula C21H21F3N2O3S and a molecular weight of 438.47 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)phenyl]-N-[[5-(2,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)phenyl]-N-[[5-(2,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine
PubChem CID53273078
Molecular FormulaC21H21F3N2O3S
Molecular Weight438.47 g/mol
Exact Mass438.12
IUPAC Name1-[4-(trifluoromethyl)phenyl]-N-[[5-(2,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine
SMILESCOc1cc(OC)c(-c2cnc(CNCc3ccc(C(F)(F)F)cc3)s2)cc1OC
InChIInChI=1S/C21H21F3N2O3S/c1-27-16-9-18(29-3)17(28-2)8-15(16)19-11-26-20(30-19)12-25-10-13-4-6-14(7-5-13)21(22,23)24/h4-9,11,25H,10,12H2,1-3H3
InChIKeyWPQQPPBHJPBEAL-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-[4-(trifluoromethyl)phenyl]-N-[[5-(2,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine?
The IUPAC name of 1-[4-(trifluoromethyl)phenyl]-N-[[5-(2,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine (CID 53273078) is 1-[4-(trifluoromethyl)phenyl]-N-[[5-(2,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine.
What is the SMILES notation for 1-[4-(trifluoromethyl)phenyl]-N-[[5-(2,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine?
The canonical SMILES for 1-[4-(trifluoromethyl)phenyl]-N-[[5-(2,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine is COc1cc(OC)c(-c2cnc(CNCc3ccc(C(F)(F)F)cc3)s2)cc1OC.
What is the InChIKey of 1-[4-(trifluoromethyl)phenyl]-N-[[5-(2,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine?
The InChIKey is WPQQPPBHJPBEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3S/c1-27-16-9-18(29-3)17(28-2)8-15(16)19-11-26-20(30-19)12-25-10-13-4-6-14(7-5-13)21(22,23)24/h4-9,11,25H,10,12H2,1-3H3.
What are the key properties of 1-[4-(trifluoromethyl)phenyl]-N-[[5-(2,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine?
1-[4-(trifluoromethyl)phenyl]-N-[[5-(2,4,5-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-[4-(trifluoromethyl)phenyl]-N-[[5-(2,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine is sourced from PubChem (CID 53273078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).