[(2R,3R,4R,5R,6S)-3,5-diacetyloxy-6-cyano-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate

C22H22F2N4O7 — CID 156637315

IUPAC[(2R,3R,4R,5R,6S)-3,5-diacetyloxy-6-cyano-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](C#N)[C@H](OC(C)=O)[C@@H](n2cc(-c3cc(F)c(C)c(F)c3)nn2)[C@H]1OC(C)=O
InChIInChI=1S/C22H22F2N4O7/c1-10-15(23)5-14(6-16(10)24)17-8-28(27-26-17)20-21(33-12(3)30)18(7-25)35-19(9-32-11(2)29)22(20)34-13(4)31/h5-6,8,18-22H,9H2,1-4H3/t18-,19+,20+,21-,22-/m0/s1
InChIKeyPUEDKCMXKKKSNX-MNVIUDHYSA-N
MW492.44 g/mol
LogP1.79
Rot. Bonds6

About [(2R,3R,4R,5R,6S)-3,5-diacetyloxy-6-cyano-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6S)-3,5-diacetyloxy-6-cyano-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 156637315) has the molecular formula C22H22F2N4O7 and a molecular weight of 492.44 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-3,5-diacetyloxy-6-cyano-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-3,5-diacetyloxy-6-cyano-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate
PubChem CID156637315
Molecular FormulaC22H22F2N4O7
Molecular Weight492.44 g/mol
Exact Mass492.15
IUPAC Name[(2R,3R,4R,5R,6S)-3,5-diacetyloxy-6-cyano-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](C#N)[C@H](OC(C)=O)[C@@H](n2cc(-c3cc(F)c(C)c(F)c3)nn2)[C@H]1OC(C)=O
InChIInChI=1S/C22H22F2N4O7/c1-10-15(23)5-14(6-16(10)24)17-8-28(27-26-17)20-21(33-12(3)30)18(7-25)35-19(9-32-11(2)29)22(20)34-13(4)31/h5-6,8,18-22H,9H2,1-4H3/t18-,19+,20+,21-,22-/m0/s1
InChIKeyPUEDKCMXKKKSNX-MNVIUDHYSA-N
XLogP1.79
TPSA142.63 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.44
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R,6S)-3,5-diacetyloxy-6-cyano-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-3,5-diacetyloxy-6-cyano-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6S)-3,5-diacetyloxy-6-cyano-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate (CID 156637315) is [(2R,3R,4R,5R,6S)-3,5-diacetyloxy-6-cyano-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-3,5-diacetyloxy-6-cyano-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-3,5-diacetyloxy-6-cyano-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](C#N)[C@H](OC(C)=O)[C@@H](n2cc(-c3cc(F)c(C)c(F)c3)nn2)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R,6S)-3,5-diacetyloxy-6-cyano-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
The InChIKey is PUEDKCMXKKKSNX-MNVIUDHYSA-N. The full InChI is InChI=1S/C22H22F2N4O7/c1-10-15(23)5-14(6-16(10)24)17-8-28(27-26-17)20-21(33-12(3)30)18(7-25)35-19(9-32-11(2)29)22(20)34-13(4)31/h5-6,8,18-22H,9H2,1-4H3/t18-,19+,20+,21-,22-/m0/s1.
What are the key properties of [(2R,3R,4R,5R,6S)-3,5-diacetyloxy-6-cyano-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6S)-3,5-diacetyloxy-6-cyano-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 492.44 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S)-3,5-diacetyloxy-6-cyano-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 156637315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).