[(2R,3R,4S,5S)-3,4-diacetyloxy-5-[[4-methoxy-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]methyl]oxolan-2-yl]methyl acetate

C20H23F3N2O9 — CID 135013061

IUPAC[(2R,3R,4S,5S)-3,4-diacetyloxy-5-[[4-methoxy-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]methyl]oxolan-2-yl]methyl acetate
SMILESCOc1ccnc(C[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c1NC(=O)C(F)(F)F
InChIInChI=1S/C20H23F3N2O9/c1-9(26)31-8-15-18(33-11(3)28)17(32-10(2)27)14(34-15)7-12-16(13(30-4)5-6-24-12)25-19(29)20(21,22)23/h5-6,14-15,17-18H,7-8H2,1-4H3,(H,25,29)/t14-,15+,17-,18+/m0/s1
InChIKeyNMNGBOHFUPDAHQ-CIRFHOKZSA-N
MW492.40 g/mol
LogP1.33
Rot. Bonds8

About [(2R,3R,4S,5S)-3,4-diacetyloxy-5-[[4-methoxy-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]methyl]oxolan-2-yl]methyl acetate

[(2R,3R,4S,5S)-3,4-diacetyloxy-5-[[4-methoxy-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]methyl]oxolan-2-yl]methyl acetate (PubChem CID 135013061) has the molecular formula C20H23F3N2O9 and a molecular weight of 492.40 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-3,4-diacetyloxy-5-[[4-methoxy-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]methyl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-3,4-diacetyloxy-5-[[4-methoxy-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]methyl]oxolan-2-yl]methyl acetate
PubChem CID135013061
Molecular FormulaC20H23F3N2O9
Molecular Weight492.40 g/mol
Exact Mass492.14
IUPAC Name[(2R,3R,4S,5S)-3,4-diacetyloxy-5-[[4-methoxy-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]methyl]oxolan-2-yl]methyl acetate
SMILESCOc1ccnc(C[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c1NC(=O)C(F)(F)F
InChIInChI=1S/C20H23F3N2O9/c1-9(26)31-8-15-18(33-11(3)28)17(32-10(2)27)14(34-15)7-12-16(13(30-4)5-6-24-12)25-19(29)20(21,22)23/h5-6,14-15,17-18H,7-8H2,1-4H3,(H,25,29)/t14-,15+,17-,18+/m0/s1
InChIKeyNMNGBOHFUPDAHQ-CIRFHOKZSA-N
XLogP1.33
TPSA139.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.40
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-3,4-diacetyloxy-5-[[4-methoxy-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]methyl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S)-3,4-diacetyloxy-5-[[4-methoxy-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]methyl]oxolan-2-yl]methyl acetate (CID 135013061) is [(2R,3R,4S,5S)-3,4-diacetyloxy-5-[[4-methoxy-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]methyl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S)-3,4-diacetyloxy-5-[[4-methoxy-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]methyl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S)-3,4-diacetyloxy-5-[[4-methoxy-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]methyl]oxolan-2-yl]methyl acetate is COc1ccnc(C[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c1NC(=O)C(F)(F)F.
What is the InChIKey of [(2R,3R,4S,5S)-3,4-diacetyloxy-5-[[4-methoxy-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]methyl]oxolan-2-yl]methyl acetate?
The InChIKey is NMNGBOHFUPDAHQ-CIRFHOKZSA-N. The full InChI is InChI=1S/C20H23F3N2O9/c1-9(26)31-8-15-18(33-11(3)28)17(32-10(2)27)14(34-15)7-12-16(13(30-4)5-6-24-12)25-19(29)20(21,22)23/h5-6,14-15,17-18H,7-8H2,1-4H3,(H,25,29)/t14-,15+,17-,18+/m0/s1.
What are the key properties of [(2R,3R,4S,5S)-3,4-diacetyloxy-5-[[4-methoxy-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]methyl]oxolan-2-yl]methyl acetate?
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-[[4-methoxy-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]methyl]oxolan-2-yl]methyl acetate has a molecular weight of 492.40 g/mol, XLogP of 1.33, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-3,4-diacetyloxy-5-[[4-methoxy-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]methyl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 135013061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).