methyl 2-[[4-(4-bromophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate

C21H19BrF3N3O2S — CID 156849325

IUPACmethyl 2-[[4-(4-bromophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(Br)cc2)c(CC(C)C)s1
InChIInChI=1S/C21H19BrF3N3O2S/c1-11(2)8-16-17(12-4-6-14(22)7-5-12)27-20(31-16)28-18-15(19(29)30-3)9-13(10-26-18)21(23,24)25/h4-7,9-11H,8H2,1-3H3,(H,26,27,28)
InChIKeyODXJZEYCLQBGTG-UHFFFAOYSA-N
MW514.37 g/mol
LogP6.72
Rot. Bonds6

About methyl 2-[[4-(4-bromophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate

methyl 2-[[4-(4-bromophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 156849325) has the molecular formula C21H19BrF3N3O2S and a molecular weight of 514.37 g/mol. Its IUPAC name is methyl 2-[[4-(4-bromophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-bromophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID156849325
Molecular FormulaC21H19BrF3N3O2S
Molecular Weight514.37 g/mol
Exact Mass513.03
IUPAC Namemethyl 2-[[4-(4-bromophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(Br)cc2)c(CC(C)C)s1
InChIInChI=1S/C21H19BrF3N3O2S/c1-11(2)8-16-17(12-4-6-14(22)7-5-12)27-20(31-16)28-18-15(19(29)30-3)9-13(10-26-18)21(23,24)25/h4-7,9-11H,8H2,1-3H3,(H,26,27,28)
InChIKeyODXJZEYCLQBGTG-UHFFFAOYSA-N
XLogP6.72
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.37
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-bromophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-[[4-(4-bromophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate (CID 156849325) is methyl 2-[[4-(4-bromophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-(4-bromophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[4-(4-bromophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(Br)cc2)c(CC(C)C)s1.
What is the InChIKey of methyl 2-[[4-(4-bromophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is ODXJZEYCLQBGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrF3N3O2S/c1-11(2)8-16-17(12-4-6-14(22)7-5-12)27-20(31-16)28-18-15(19(29)30-3)9-13(10-26-18)21(23,24)25/h4-7,9-11H,8H2,1-3H3,(H,26,27,28).
What are the key properties of methyl 2-[[4-(4-bromophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
methyl 2-[[4-(4-bromophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 514.37 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-bromophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 156849325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).