benzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate

C24H29F3N4O8 — CID 171558441

About benzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate

benzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate (PubChem CID 171558441) has the molecular formula C24H29F3N4O8 and a molecular weight of 558.51 g/mol. Its IUPAC name is benzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate.

Molecular Properties

• Compound Name: benzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate
• PubChem CID: 171558441
• Molecular Formula: C24H29F3N4O8
• Molecular Weight: 558.51 g/mol
• Exact Mass: 558.19
• IUPAC Name: benzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate
• SMILES: O=C(COCCOCC(=O)OCc1ccccc1)NC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C24H29F3N4O8/c25-24(26,27)18-6-7-28-23(31-18)30-16-12-38-17(22(35)21(16)34)10-29-19(32)13-36-8-9-37-14-20(33)39-11-15-4-2-1-3-5-15/h1-7,16-17,21-22,34-35H,8-14H2,(H,29,32)(H,28,30,31)/t16-,17+,21+,22-/m0/s1
• InChIKey: DAWKEWKWXBLBBQ-DVRVPYBTSA-N
• XLogP: 0.29
• TPSA: 161.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.51
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate?

The IUPAC name of benzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate (CID 171558441) is benzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate.

What is the SMILES notation for benzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate?

The canonical SMILES for benzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate is O=C(COCCOCC(=O)OCc1ccccc1)NC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.

What is the InChIKey of benzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate?

The InChIKey is DAWKEWKWXBLBBQ-DVRVPYBTSA-N. The full InChI is InChI=1S/C24H29F3N4O8/c25-24(26,27)18-6-7-28-23(31-18)30-16-12-38-17(22(35)21(16)34)10-29-19(32)13-36-8-9-37-14-20(33)39-11-15-4-2-1-3-5-15/h1-7,16-17,21-22,34-35H,8-14H2,(H,29,32)(H,28,30,31)/t16-,17+,21+,22-/m0/s1.

What are the key properties of benzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate?

benzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate has a molecular weight of 558.51 g/mol, XLogP of 0.29, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate is sourced from PubChem (CID 171558441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).