N-[2-[3-[1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl-(2,2,2-trifluoroacetyl)amino]ethyl]-2,2,2-trifluoroacetamide

C19H20F6N4O6 — CID 59207887

About N-[2-[3-[1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl-(2,2,2-trifluoroacetyl)amino]ethyl]-2,2,2-trifluoroacetamide

N-[2-[3-[1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl-(2,2,2-trifluoroacetyl)amino]ethyl]-2,2,2-trifluoroacetamide (PubChem CID 59207887) has the molecular formula C19H20F6N4O6 and a molecular weight of 514.38 g/mol. Its IUPAC name is N-[2-[3-[1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl-(2,2,2-trifluoroacetyl)amino]ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[2-[3-[1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl-(2,2,2-trifluoroacetyl)amino]ethyl]-2,2,2-trifluoroacetamide
• PubChem CID: 59207887
• Molecular Formula: C19H20F6N4O6
• Molecular Weight: 514.38 g/mol
• Exact Mass: 514.13
• IUPAC Name: N-[2-[3-[1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl-(2,2,2-trifluoroacetyl)amino]ethyl]-2,2,2-trifluoroacetamide
• SMILES: CC[C@H]1O[C@@H](n2cc(C#CCN(CCNC(=O)C(F)(F)F)C(=O)C(F)(F)F)c(=O)[nH]c2=O)CC1O
• InChI: InChI=1S/C19H20F6N4O6/c1-2-12-11(30)8-13(35-12)29-9-10(14(31)27-17(29)34)4-3-6-28(16(33)19(23,24)25)7-5-26-15(32)18(20,21)22/h9,11-13,30H,2,5-8H2,1H3,(H,26,32)(H,27,31,34)/t11?,12-,13-/m1/s1
• InChIKey: NXCZXTOLZZRNEF-VFRRUGBOSA-N
• XLogP: 0.02
• TPSA: 133.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.38
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl-(2,2,2-trifluoroacetyl)amino]ethyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[2-[3-[1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl-(2,2,2-trifluoroacetyl)amino]ethyl]-2,2,2-trifluoroacetamide (CID 59207887) is N-[2-[3-[1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl-(2,2,2-trifluoroacetyl)amino]ethyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[2-[3-[1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl-(2,2,2-trifluoroacetyl)amino]ethyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[2-[3-[1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl-(2,2,2-trifluoroacetyl)amino]ethyl]-2,2,2-trifluoroacetamide is CC[C@H]1O[C@@H](n2cc(C#CCN(CCNC(=O)C(F)(F)F)C(=O)C(F)(F)F)c(=O)[nH]c2=O)CC1O.

What is the InChIKey of N-[2-[3-[1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl-(2,2,2-trifluoroacetyl)amino]ethyl]-2,2,2-trifluoroacetamide?

The InChIKey is NXCZXTOLZZRNEF-VFRRUGBOSA-N. The full InChI is InChI=1S/C19H20F6N4O6/c1-2-12-11(30)8-13(35-12)29-9-10(14(31)27-17(29)34)4-3-6-28(16(33)19(23,24)25)7-5-26-15(32)18(20,21)22/h9,11-13,30H,2,5-8H2,1H3,(H,26,32)(H,27,31,34)/t11?,12-,13-/m1/s1.

What are the key properties of N-[2-[3-[1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl-(2,2,2-trifluoroacetyl)amino]ethyl]-2,2,2-trifluoroacetamide?

N-[2-[3-[1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl-(2,2,2-trifluoroacetyl)amino]ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 514.38 g/mol, XLogP of 0.02, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl-(2,2,2-trifluoroacetyl)amino]ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 59207887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).