[[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-[methyl-[5-(trifluoromethyl)thiophen-2-yl]carbamoyl]amino]methyl acetate

C18H15F9N4O5S — CID 90141494

About [[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-[methyl-[5-(trifluoromethyl)thiophen-2-yl]carbamoyl]amino]methyl acetate

[[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-[methyl-[5-(trifluoromethyl)thiophen-2-yl]carbamoyl]amino]methyl acetate (PubChem CID 90141494) has the molecular formula C18H15F9N4O5S and a molecular weight of 570.39 g/mol. Its IUPAC name is [[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-[methyl-[5-(trifluoromethyl)thiophen-2-yl]carbamoyl]amino]methyl acetate.

Molecular Properties

• Compound Name: [[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-[methyl-[5-(trifluoromethyl)thiophen-2-yl]carbamoyl]amino]methyl acetate
• PubChem CID: 90141494
• Molecular Formula: C18H15F9N4O5S
• Molecular Weight: 570.39 g/mol
• Exact Mass: 570.06
• IUPAC Name: [[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-[methyl-[5-(trifluoromethyl)thiophen-2-yl]carbamoyl]amino]methyl acetate
• SMILES: CC(=O)OCN(C(=O)N(C)c1ccc(C(F)(F)F)s1)c1nc(OCC(F)(F)F)cc(OCC(F)(F)F)n1
• InChI: InChI=1S/C18H15F9N4O5S/c1-9(32)36-8-31(15(33)30(2)13-4-3-10(37-13)18(25,26)27)14-28-11(34-6-16(19,20)21)5-12(29-14)35-7-17(22,23)24/h3-5H,6-8H2,1-2H3
• InChIKey: UPZXVSRGMSTXEU-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 94.09 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.39
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-[methyl-[5-(trifluoromethyl)thiophen-2-yl]carbamoyl]amino]methyl acetate?

The IUPAC name of [[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-[methyl-[5-(trifluoromethyl)thiophen-2-yl]carbamoyl]amino]methyl acetate (CID 90141494) is [[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-[methyl-[5-(trifluoromethyl)thiophen-2-yl]carbamoyl]amino]methyl acetate.

What is the SMILES notation for [[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-[methyl-[5-(trifluoromethyl)thiophen-2-yl]carbamoyl]amino]methyl acetate?

The canonical SMILES for [[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-[methyl-[5-(trifluoromethyl)thiophen-2-yl]carbamoyl]amino]methyl acetate is CC(=O)OCN(C(=O)N(C)c1ccc(C(F)(F)F)s1)c1nc(OCC(F)(F)F)cc(OCC(F)(F)F)n1.

What is the InChIKey of [[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-[methyl-[5-(trifluoromethyl)thiophen-2-yl]carbamoyl]amino]methyl acetate?

The InChIKey is UPZXVSRGMSTXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F9N4O5S/c1-9(32)36-8-31(15(33)30(2)13-4-3-10(37-13)18(25,26)27)14-28-11(34-6-16(19,20)21)5-12(29-14)35-7-17(22,23)24/h3-5H,6-8H2,1-2H3.

What are the key properties of [[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-[methyl-[5-(trifluoromethyl)thiophen-2-yl]carbamoyl]amino]methyl acetate?

[[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-[methyl-[5-(trifluoromethyl)thiophen-2-yl]carbamoyl]amino]methyl acetate has a molecular weight of 570.39 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-[methyl-[5-(trifluoromethyl)thiophen-2-yl]carbamoyl]amino]methyl acetate is sourced from PubChem (CID 90141494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).