[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5,6-dichloro-2-(1-fluoropropan-2-ylamino)benzimidazol-1-yl]oxolan-2-yl]methyl acetate

C21H24Cl2FN3O7 — CID 70211345

IUPAC[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5,6-dichloro-2-(1-fluoropropan-2-ylamino)benzimidazol-1-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2c(NC(C)CF)nc3cc(Cl)c(Cl)cc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H24Cl2FN3O7/c1-9(7-24)25-21-26-15-5-13(22)14(23)6-16(15)27(21)20-19(33-12(4)30)18(32-11(3)29)17(34-20)8-31-10(2)28/h5-6,9,17-20H,7-8H2,1-4H3,(H,25,26)/t9?,17-,18-,19-,20-/m1/s1
InChIKeyVDBUNQXLDDHECY-JIJFQXIHSA-N
MW520.34 g/mol
LogP3.44
Rot. Bonds8

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5,6-dichloro-2-(1-fluoropropan-2-ylamino)benzimidazol-1-yl]oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5,6-dichloro-2-(1-fluoropropan-2-ylamino)benzimidazol-1-yl]oxolan-2-yl]methyl acetate (PubChem CID 70211345) has the molecular formula C21H24Cl2FN3O7 and a molecular weight of 520.34 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5,6-dichloro-2-(1-fluoropropan-2-ylamino)benzimidazol-1-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5,6-dichloro-2-(1-fluoropropan-2-ylamino)benzimidazol-1-yl]oxolan-2-yl]methyl acetate
PubChem CID70211345
Molecular FormulaC21H24Cl2FN3O7
Molecular Weight520.34 g/mol
Exact Mass519.10
IUPAC Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5,6-dichloro-2-(1-fluoropropan-2-ylamino)benzimidazol-1-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2c(NC(C)CF)nc3cc(Cl)c(Cl)cc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H24Cl2FN3O7/c1-9(7-24)25-21-26-15-5-13(22)14(23)6-16(15)27(21)20-19(33-12(4)30)18(32-11(3)29)17(34-20)8-31-10(2)28/h5-6,9,17-20H,7-8H2,1-4H3,(H,25,26)/t9?,17-,18-,19-,20-/m1/s1
InChIKeyVDBUNQXLDDHECY-JIJFQXIHSA-N
XLogP3.44
TPSA117.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.34
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5,6-dichloro-2-(1-fluoropropan-2-ylamino)benzimidazol-1-yl]oxolan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5,6-dichloro-2-(1-fluoropropan-2-ylamino)benzimidazol-1-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5,6-dichloro-2-(1-fluoropropan-2-ylamino)benzimidazol-1-yl]oxolan-2-yl]methyl acetate (CID 70211345) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5,6-dichloro-2-(1-fluoropropan-2-ylamino)benzimidazol-1-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5,6-dichloro-2-(1-fluoropropan-2-ylamino)benzimidazol-1-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5,6-dichloro-2-(1-fluoropropan-2-ylamino)benzimidazol-1-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2c(NC(C)CF)nc3cc(Cl)c(Cl)cc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5,6-dichloro-2-(1-fluoropropan-2-ylamino)benzimidazol-1-yl]oxolan-2-yl]methyl acetate?
The InChIKey is VDBUNQXLDDHECY-JIJFQXIHSA-N. The full InChI is InChI=1S/C21H24Cl2FN3O7/c1-9(7-24)25-21-26-15-5-13(22)14(23)6-16(15)27(21)20-19(33-12(4)30)18(32-11(3)29)17(34-20)8-31-10(2)28/h5-6,9,17-20H,7-8H2,1-4H3,(H,25,26)/t9?,17-,18-,19-,20-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5,6-dichloro-2-(1-fluoropropan-2-ylamino)benzimidazol-1-yl]oxolan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5,6-dichloro-2-(1-fluoropropan-2-ylamino)benzimidazol-1-yl]oxolan-2-yl]methyl acetate has a molecular weight of 520.34 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5,6-dichloro-2-(1-fluoropropan-2-ylamino)benzimidazol-1-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 70211345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).