benzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate

C24H29F3N4O8 — CID 167221983

IUPACbenzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate
SMILESO=C(COCCOCC(=O)OCc1ccccc1)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C24H29F3N4O8/c25-24(26,27)18-9-28-10-19(31-18)30-16-12-38-17(23(35)22(16)34)8-29-20(32)13-36-6-7-37-14-21(33)39-11-15-4-2-1-3-5-15/h1-5,9-10,16-17,22-23,34-35H,6-8,11-14H2,(H,29,32)(H,30,31)/t16-,17+,22+,23-/m0/s1
InChIKeyFMFABWYPZXYQEU-QOKUDNMUSA-N
MW558.51 g/mol
LogP0.29
Rot. Bonds13

About benzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate

benzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate (PubChem CID 167221983) 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-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate.

Molecular Properties

Compound Namebenzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate
PubChem CID167221983
Molecular FormulaC24H29F3N4O8
Molecular Weight558.51 g/mol
Exact Mass558.19
IUPAC Namebenzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate
SMILESO=C(COCCOCC(=O)OCc1ccccc1)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C24H29F3N4O8/c25-24(26,27)18-9-28-10-19(31-18)30-16-12-38-17(23(35)22(16)34)8-29-20(32)13-36-6-7-37-14-21(33)39-11-15-4-2-1-3-5-15/h1-5,9-10,16-17,22-23,34-35H,6-8,11-14H2,(H,29,32)(H,30,31)/t16-,17+,22+,23-/m0/s1
InChIKeyFMFABWYPZXYQEU-QOKUDNMUSA-N
XLogP0.29
TPSA161.36 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.51
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze benzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-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-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate (CID 167221983) is benzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-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-[[6-(trifluoromethyl)pyrazin-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-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate is O=C(COCCOCC(=O)OCc1ccccc1)NC[C@H]1OC[C@H](Nc2cncc(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-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate?
The InChIKey is FMFABWYPZXYQEU-QOKUDNMUSA-N. The full InChI is InChI=1S/C24H29F3N4O8/c25-24(26,27)18-9-28-10-19(31-18)30-16-12-38-17(23(35)22(16)34)8-29-20(32)13-36-6-7-37-14-21(33)39-11-15-4-2-1-3-5-15/h1-5,9-10,16-17,22-23,34-35H,6-8,11-14H2,(H,29,32)(H,30,31)/t16-,17+,22+,23-/m0/s1.
What are the key properties of benzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate?
benzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-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-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate is sourced from PubChem (CID 167221983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).