tert-butyl N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2,5-dichloro-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C37H46Cl3F3N6O8 — CID 158489182

About tert-butyl N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2,5-dichloro-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2,5-dichloro-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 158489182) has the molecular formula C37H46Cl3F3N6O8 and a molecular weight of 866.16 g/mol. Its IUPAC name is tert-butyl N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2,5-dichloro-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2,5-dichloro-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 158489182
• Molecular Formula: C37H46Cl3F3N6O8
• Molecular Weight: 866.16 g/mol
• Exact Mass: 864.24
• IUPAC Name: tert-butyl N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2,5-dichloro-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(Cc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N(Cc1cc(Cl)ncc1Cl)C(=O)OC(C)(C)C
• InChI: InChI=1S/C21H24ClF3N4O4.C16H22Cl2N2O4/c1-19(2,3)32-17(30)29(18(31)33-20(4,5)6)11-12-7-15(26-10-14(12)22)13-8-27-16(28-9-13)21(23,24)25;1-15(2,3)23-13(21)20(14(22)24-16(4,5)6)9-10-7-12(18)19-8-11(10)17/h7-10H,11H2,1-6H3;7-8H,9H2,1-6H3
• InChIKey: HIMFZDLEHXCBSI-UHFFFAOYSA-N
• XLogP: 10.94
• TPSA: 163.24 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.16
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2,5-dichloro-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2,5-dichloro-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 158489182) is tert-butyl N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2,5-dichloro-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2,5-dichloro-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2,5-dichloro-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(Cc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N(Cc1cc(Cl)ncc1Cl)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2,5-dichloro-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is HIMFZDLEHXCBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N4O4.C16H22Cl2N2O4/c1-19(2,3)32-17(30)29(18(31)33-20(4,5)6)11-12-7-15(26-10-14(12)22)13-8-27-16(28-9-13)21(23,24)25;1-15(2,3)23-13(21)20(14(22)24-16(4,5)6)9-10-7-12(18)19-8-11(10)17/h7-10H,11H2,1-6H3;7-8H,9H2,1-6H3.

What are the key properties of tert-butyl N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2,5-dichloro-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2,5-dichloro-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 866.16 g/mol, XLogP of 10.94, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2,5-dichloro-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 158489182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).