[4-[3-[3-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propylcarbamoyl]-2-(trifluoromethyl)phenyl]-trimethylazanium;[4-[2-[2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethoxy]ethylcarbamoyl]-2-(trifluoromethyl)phenyl]-trimethylazanium;bis(2,2,2-trifluoroacetate)

C52H64F12N8O17 — CID 158412263

About [4-[3-[3-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propylcarbamoyl]-2-(trifluoromethyl)phenyl]-trimethylazanium;[4-[2-[2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethoxy]ethylcarbamoyl]-2-(trifluoromethyl)phenyl]-trimethylazanium;bis(2,2,2-trifluoroacetate)

[4-[3-[3-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propylcarbamoyl]-2-(trifluoromethyl)phenyl]-trimethylazanium;[4-[2-[2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethoxy]ethylcarbamoyl]-2-(trifluoromethyl)phenyl]-trimethylazanium;bis(2,2,2-trifluoroacetate) (PubChem CID 158412263) has the molecular formula C52H64F12N8O17 and a molecular weight of 1301.10 g/mol. Its IUPAC name is [4-[3-[3-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propylcarbamoyl]-2-(trifluoromethyl)phenyl]-trimethylazanium;[4-[2-[2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethoxy]ethylcarbamoyl]-2-(trifluoromethyl)phenyl]-trimethylazanium;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: [4-[3-[3-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propylcarbamoyl]-2-(trifluoromethyl)phenyl]-trimethylazanium;[4-[2-[2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethoxy]ethylcarbamoyl]-2-(trifluoromethyl)phenyl]-trimethylazanium;bis(2,2,2-trifluoroacetate)
• PubChem CID: 158412263
• Molecular Formula: C52H64F12N8O17
• Molecular Weight: 1301.10 g/mol
• Exact Mass: 1300.42
• IUPAC Name: [4-[3-[3-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propylcarbamoyl]-2-(trifluoromethyl)phenyl]-trimethylazanium;[4-[2-[2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethoxy]ethylcarbamoyl]-2-(trifluoromethyl)phenyl]-trimethylazanium;bis(2,2,2-trifluoroacetate)
• SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(CCOCCNC(=O)c2ccc([N+](C)(C)C)c(C(F)(F)F)c2)c1=O.Cc1cn([C@H]2C[C@H](O)[C@@H](O)O2)c(=O)n(CCCNC(=O)c2ccc([N+](C)(C)C)c(C(F)(F)F)c2)c1=O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C25H33F3N4O7.C23H29F3N4O6.2C2HF3O2/c1-15-13-31(21-12-19(34)20(14-33)39-21)24(37)30(23(15)36)8-10-38-9-7-29-22(35)16-5-6-18(32(2,3)4)17(11-16)25(26,27)28;1-13-12-29(18-11-17(31)21(34)36-18)22(35)28(20(13)33)9-5-8-27-19(32)14-6-7-16(30(2,3)4)15(10-14)23(24,25)26;2*3-2(4,5)1(6)7/h5-6,11,13,19-21,33-34H,7-10,12,14H2,1-4H3;6-7,10,12,17-18,21,31,34H,5,8-9,11H2,1-4H3;2*(H,6,7)/t19-,20+,21+;17-,18+,21-;;/m00../s1
• InChIKey: RXRIRNQQAMGCFN-KYTAKKMOSA-N
• XLogP: 0.17
• TPSA: 335.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1301.10
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-[3-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propylcarbamoyl]-2-(trifluoromethyl)phenyl]-trimethylazanium;[4-[2-[2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethoxy]ethylcarbamoyl]-2-(trifluoromethyl)phenyl]-trimethylazanium;bis(2,2,2-trifluoroacetate)?

The IUPAC name of [4-[3-[3-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propylcarbamoyl]-2-(trifluoromethyl)phenyl]-trimethylazanium;[4-[2-[2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethoxy]ethylcarbamoyl]-2-(trifluoromethyl)phenyl]-trimethylazanium;bis(2,2,2-trifluoroacetate) (CID 158412263) is [4-[3-[3-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propylcarbamoyl]-2-(trifluoromethyl)phenyl]-trimethylazanium;[4-[2-[2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethoxy]ethylcarbamoyl]-2-(trifluoromethyl)phenyl]-trimethylazanium;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for [4-[3-[3-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propylcarbamoyl]-2-(trifluoromethyl)phenyl]-trimethylazanium;[4-[2-[2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethoxy]ethylcarbamoyl]-2-(trifluoromethyl)phenyl]-trimethylazanium;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for [4-[3-[3-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propylcarbamoyl]-2-(trifluoromethyl)phenyl]-trimethylazanium;[4-[2-[2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethoxy]ethylcarbamoyl]-2-(trifluoromethyl)phenyl]-trimethylazanium;bis(2,2,2-trifluoroacetate) is Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(CCOCCNC(=O)c2ccc([N+](C)(C)C)c(C(F)(F)F)c2)c1=O.Cc1cn([C@H]2C[C@H](O)[C@@H](O)O2)c(=O)n(CCCNC(=O)c2ccc([N+](C)(C)C)c(C(F)(F)F)c2)c1=O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of [4-[3-[3-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propylcarbamoyl]-2-(trifluoromethyl)phenyl]-trimethylazanium;[4-[2-[2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethoxy]ethylcarbamoyl]-2-(trifluoromethyl)phenyl]-trimethylazanium;bis(2,2,2-trifluoroacetate)?

The InChIKey is RXRIRNQQAMGCFN-KYTAKKMOSA-N. The full InChI is InChI=1S/C25H33F3N4O7.C23H29F3N4O6.2C2HF3O2/c1-15-13-31(21-12-19(34)20(14-33)39-21)24(37)30(23(15)36)8-10-38-9-7-29-22(35)16-5-6-18(32(2,3)4)17(11-16)25(26,27)28;1-13-12-29(18-11-17(31)21(34)36-18)22(35)28(20(13)33)9-5-8-27-19(32)14-6-7-16(30(2,3)4)15(10-14)23(24,25)26;2*3-2(4,5)1(6)7/h5-6,11,13,19-21,33-34H,7-10,12,14H2,1-4H3;6-7,10,12,17-18,21,31,34H,5,8-9,11H2,1-4H3;2*(H,6,7)/t19-,20+,21+;17-,18+,21-;;/m00../s1.

What are the key properties of [4-[3-[3-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propylcarbamoyl]-2-(trifluoromethyl)phenyl]-trimethylazanium;[4-[2-[2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethoxy]ethylcarbamoyl]-2-(trifluoromethyl)phenyl]-trimethylazanium;bis(2,2,2-trifluoroacetate)?

[4-[3-[3-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propylcarbamoyl]-2-(trifluoromethyl)phenyl]-trimethylazanium;[4-[2-[2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethoxy]ethylcarbamoyl]-2-(trifluoromethyl)phenyl]-trimethylazanium;bis(2,2,2-trifluoroacetate) has a molecular weight of 1301.10 g/mol, XLogP of 0.17, 17 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[3-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propylcarbamoyl]-2-(trifluoromethyl)phenyl]-trimethylazanium;[4-[2-[2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethoxy]ethylcarbamoyl]-2-(trifluoromethyl)phenyl]-trimethylazanium;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 158412263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).