tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate;2-chloro-4-ethyl-6-iodopyridine;[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methanol;ditert-butyl propanedioate;5-[4-ethyl-6-(trifluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol

C97H96BCl2F30IN16O12 — CID 157234922

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate;2-chloro-4-ethyl-6-iodopyridine;[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methanol;ditert-butyl propanedioate;5-[4-ethyl-6-(trifluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate;2-chloro-4-ethyl-6-iodopyridine;[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methanol;ditert-butyl propanedioate;5-[4-ethyl-6-(trifluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol (PubChem CID 157234922) has the molecular formula C97H96BCl2F30IN16O12 and a molecular weight of 2456.50 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate;2-chloro-4-ethyl-6-iodopyridine;[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methanol;ditert-butyl propanedioate;5-[4-ethyl-6-(trifluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol.

Molecular Properties

• Compound Name: tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate;2-chloro-4-ethyl-6-iodopyridine;[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methanol;ditert-butyl propanedioate;5-[4-ethyl-6-(trifluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol
• PubChem CID: 157234922
• Molecular Formula: C97H96BCl2F30IN16O12
• Molecular Weight: 2456.50 g/mol
• Exact Mass: 2454.54
• IUPAC Name: tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate;2-chloro-4-ethyl-6-iodopyridine;[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methanol;ditert-butyl propanedioate;5-[4-ethyl-6-(trifluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol
• SMILES: CC(C)(C)OC(=O)CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N(Cc1cc(-c2cnc(C(F)(F)F)nc2)nc(C(F)(F)F)c1)C(=O)OC(C)(C)C.CC1(C)OB(c2ccc(C(F)(F)F)cc2)OC1(C)C.CCc1cc(-c2cnc(C(F)(F)F)nc2)nc(C(F)(F)F)c1.CCc1cc(Cl)nc(I)c1.NCc1cc(-c2cnc(C(F)(F)F)nc2)nc(C(F)(F)F)c1.OCc1cc(-c2cnc(C(F)(F)F)nc2)nc(C(F)(F)F)c1.OCc1cc(Cl)nc(C(F)(F)F)c1
• InChI: InChI=1S/C22H24F6N4O4.C13H16BF3O2.C13H9F6N3.C12H8F6N4.C12H7F6N3O.C11H20O4.C7H5ClF3NO.C7H7ClIN/c1-19(2,3)35-17(33)32(18(34)36-20(4,5)6)11-12-7-14(31-15(8-12)21(23,24)25)13-9-29-16(30-10-13)22(26,27)28;1-11(2)12(3,4)19-14(18-11)10-7-5-9(6-8-10)13(15,16)17;1-2-7-3-9(22-10(4-7)12(14,15)16)8-5-20-11(21-6-8)13(17,18)19;13-11(14,15)9-2-6(3-19)1-8(22-9)7-4-20-10(21-5-7)12(16,17)18;13-11(14,15)9-2-6(5-22)1-8(21-9)7-3-19-10(20-4-7)12(16,17)18;1-10(2,3)14-8(12)7-9(13)15-11(4,5)6;8-6-2-4(3-13)1-5(12-6)7(9,10)11;1-2-5-3-6(8)10-7(9)4-5/h7-10H,11H2,1-6H3;5-8H,1-4H3;3-6H,2H2,1H3;1-2,4-5H,3,19H2;1-4,22H,5H2;7H2,1-6H3;1-2,13H,3H2;3-4H,2H2,1H3
• InChIKey: AUNFRCDKTSTKAX-UHFFFAOYSA-N
• XLogP: 26.70
• TPSA: 373.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 14
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2456.50
LogP ≤ 5	26.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate;2-chloro-4-ethyl-6-iodopyridine;[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methanol;ditert-butyl propanedioate;5-[4-ethyl-6-(trifluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol?

The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate;2-chloro-4-ethyl-6-iodopyridine;[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methanol;ditert-butyl propanedioate;5-[4-ethyl-6-(trifluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol (CID 157234922) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate;2-chloro-4-ethyl-6-iodopyridine;[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methanol;ditert-butyl propanedioate;5-[4-ethyl-6-(trifluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol.

What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate;2-chloro-4-ethyl-6-iodopyridine;[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methanol;ditert-butyl propanedioate;5-[4-ethyl-6-(trifluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol?

The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate;2-chloro-4-ethyl-6-iodopyridine;[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methanol;ditert-butyl propanedioate;5-[4-ethyl-6-(trifluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol is CC(C)(C)OC(=O)CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N(Cc1cc(-c2cnc(C(F)(F)F)nc2)nc(C(F)(F)F)c1)C(=O)OC(C)(C)C.CC1(C)OB(c2ccc(C(F)(F)F)cc2)OC1(C)C.CCc1cc(-c2cnc(C(F)(F)F)nc2)nc(C(F)(F)F)c1.CCc1cc(Cl)nc(I)c1.NCc1cc(-c2cnc(C(F)(F)F)nc2)nc(C(F)(F)F)c1.OCc1cc(-c2cnc(C(F)(F)F)nc2)nc(C(F)(F)F)c1.OCc1cc(Cl)nc(C(F)(F)F)c1.

What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate;2-chloro-4-ethyl-6-iodopyridine;[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methanol;ditert-butyl propanedioate;5-[4-ethyl-6-(trifluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol?

The InChIKey is AUNFRCDKTSTKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F6N4O4.C13H16BF3O2.C13H9F6N3.C12H8F6N4.C12H7F6N3O.C11H20O4.C7H5ClF3NO.C7H7ClIN/c1-19(2,3)35-17(33)32(18(34)36-20(4,5)6)11-12-7-14(31-15(8-12)21(23,24)25)13-9-29-16(30-10-13)22(26,27)28;1-11(2)12(3,4)19-14(18-11)10-7-5-9(6-8-10)13(15,16)17;1-2-7-3-9(22-10(4-7)12(14,15)16)8-5-20-11(21-6-8)13(17,18)19;13-11(14,15)9-2-6(3-19)1-8(22-9)7-4-20-10(21-5-7)12(16,17)18;13-11(14,15)9-2-6(5-22)1-8(21-9)7-3-19-10(20-4-7)12(16,17)18;1-10(2,3)14-8(12)7-9(13)15-11(4,5)6;8-6-2-4(3-13)1-5(12-6)7(9,10)11;1-2-5-3-6(8)10-7(9)4-5/h7-10H,11H2,1-6H3;5-8H,1-4H3;3-6H,2H2,1H3;1-2,4-5H,3,19H2;1-4,22H,5H2;7H2,1-6H3;1-2,13H,3H2;3-4H,2H2,1H3.

What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate;2-chloro-4-ethyl-6-iodopyridine;[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methanol;ditert-butyl propanedioate;5-[4-ethyl-6-(trifluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol?

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate;2-chloro-4-ethyl-6-iodopyridine;[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methanol;ditert-butyl propanedioate;5-[4-ethyl-6-(trifluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol has a molecular weight of 2456.50 g/mol, XLogP of 26.70, 14 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate;2-chloro-4-ethyl-6-iodopyridine;[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methanol;ditert-butyl propanedioate;5-[4-ethyl-6-(trifluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol is sourced from PubChem (CID 157234922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).