4-(4-bromophenyl)-5-cyclopropyl-1,3-thiazol-2-amine;methyl 2-[[4-(4-bromophenyl)-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-chloro-5-(trifluoromethyl)pyridine-3-carboxylate

C40H31Br2ClF6N6O4S2 — CID 167556945

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

4-(4-bromophenyl)-5-cyclopropyl-1,3-thiazol-2-amine;methyl 2-[[4-(4-bromophenyl)-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-chloro-5-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 167556945) has the molecular formula C40H31Br2ClF6N6O4S2 and a molecular weight of 1033.11 g/mol. Its IUPAC name is 4-(4-bromophenyl)-5-cyclopropyl-1,3-thiazol-2-amine;methyl 2-[[4-(4-bromophenyl)-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-chloro-5-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 4-(4-bromophenyl)-5-cyclopropyl-1,3-thiazol-2-amine;methyl 2-[[4-(4-bromophenyl)-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-chloro-5-(trifluoromethyl)pyridine-3-carboxylate
• PubChem CID: 167556945
• Molecular Formula: C40H31Br2ClF6N6O4S2
• Molecular Weight: 1033.11 g/mol
• Exact Mass: 1029.98
• IUPAC Name: 4-(4-bromophenyl)-5-cyclopropyl-1,3-thiazol-2-amine;methyl 2-[[4-(4-bromophenyl)-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-chloro-5-(trifluoromethyl)pyridine-3-carboxylate
• SMILES: COC(=O)c1cc(C(F)(F)F)cnc1Cl.COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(Br)cc2)c(C2CC2)s1.Nc1nc(-c2ccc(Br)cc2)c(C2CC2)s1
• InChI: InChI=1S/C20H15BrF3N3O2S.C12H11BrN2S.C8H5ClF3NO2/c1-29-18(28)14-8-12(20(22,23)24)9-25-17(14)27-19-26-15(16(30-19)11-2-3-11)10-4-6-13(21)7-5-10;13-9-5-3-7(4-6-9)10-11(8-1-2-8)16-12(14)15-10;1-15-7(14)5-2-4(8(10,11)12)3-13-6(5)9/h4-9,11H,2-3H2,1H3,(H,25,26,27);3-6,8H,1-2H2,(H2,14,15);2-3H,1H3
• InChIKey: DDBYOPSVMUDOEE-UHFFFAOYSA-N
• XLogP: 12.97
• TPSA: 142.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.11
LogP ≤ 5	12.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-5-cyclopropyl-1,3-thiazol-2-amine;methyl 2-[[4-(4-bromophenyl)-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-chloro-5-(trifluoromethyl)pyridine-3-carboxylate?

The IUPAC name of 4-(4-bromophenyl)-5-cyclopropyl-1,3-thiazol-2-amine;methyl 2-[[4-(4-bromophenyl)-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-chloro-5-(trifluoromethyl)pyridine-3-carboxylate (CID 167556945) is 4-(4-bromophenyl)-5-cyclopropyl-1,3-thiazol-2-amine;methyl 2-[[4-(4-bromophenyl)-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-chloro-5-(trifluoromethyl)pyridine-3-carboxylate.

What is the SMILES notation for 4-(4-bromophenyl)-5-cyclopropyl-1,3-thiazol-2-amine;methyl 2-[[4-(4-bromophenyl)-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-chloro-5-(trifluoromethyl)pyridine-3-carboxylate?

The canonical SMILES for 4-(4-bromophenyl)-5-cyclopropyl-1,3-thiazol-2-amine;methyl 2-[[4-(4-bromophenyl)-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-chloro-5-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1cc(C(F)(F)F)cnc1Cl.COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(Br)cc2)c(C2CC2)s1.Nc1nc(-c2ccc(Br)cc2)c(C2CC2)s1.

What is the InChIKey of 4-(4-bromophenyl)-5-cyclopropyl-1,3-thiazol-2-amine;methyl 2-[[4-(4-bromophenyl)-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-chloro-5-(trifluoromethyl)pyridine-3-carboxylate?

The InChIKey is DDBYOPSVMUDOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrF3N3O2S.C12H11BrN2S.C8H5ClF3NO2/c1-29-18(28)14-8-12(20(22,23)24)9-25-17(14)27-19-26-15(16(30-19)11-2-3-11)10-4-6-13(21)7-5-10;13-9-5-3-7(4-6-9)10-11(8-1-2-8)16-12(14)15-10;1-15-7(14)5-2-4(8(10,11)12)3-13-6(5)9/h4-9,11H,2-3H2,1H3,(H,25,26,27);3-6,8H,1-2H2,(H2,14,15);2-3H,1H3.

What are the key properties of 4-(4-bromophenyl)-5-cyclopropyl-1,3-thiazol-2-amine;methyl 2-[[4-(4-bromophenyl)-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-chloro-5-(trifluoromethyl)pyridine-3-carboxylate?

4-(4-bromophenyl)-5-cyclopropyl-1,3-thiazol-2-amine;methyl 2-[[4-(4-bromophenyl)-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-chloro-5-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 1033.11 g/mol, XLogP of 12.97, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-bromophenyl)-5-cyclopropyl-1,3-thiazol-2-amine;methyl 2-[[4-(4-bromophenyl)-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-chloro-5-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 167556945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).