(2R,3R,4R,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-6-(hydroxymethyl)oxane-3,5-diol

C24H28F4N4O5 — CID 163238419

IUPAC(2R,3R,4R,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESCc1ccc(-c2cn([C@H]3[C@@H](O)[C@@H](CO)O[C@H](CC4=NOC5(CCC(F)(F)CC5)C4)[C@@H]3O)nn2)c(F)c1F
InChIInChI=1S/C24H28F4N4O5/c1-12-2-3-14(19(26)18(12)25)15-10-32(31-29-15)20-21(34)16(36-17(11-33)22(20)35)8-13-9-23(37-30-13)4-6-24(27,28)7-5-23/h2-3,10,16-17,20-22,33-35H,4-9,11H2,1H3/t16-,17-,20-,21+,22+/m1/s1
InChIKeyISHQTZLTZLRKTG-SRBMLKMVSA-N
MW528.50 g/mol
LogP2.67
Rot. Bonds5

About (2R,3R,4R,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-6-(hydroxymethyl)oxane-3,5-diol

(2R,3R,4R,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 163238419) has the molecular formula C24H28F4N4O5 and a molecular weight of 528.50 g/mol. Its IUPAC name is (2R,3R,4R,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID163238419
Molecular FormulaC24H28F4N4O5
Molecular Weight528.50 g/mol
Exact Mass528.20
IUPAC Name(2R,3R,4R,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESCc1ccc(-c2cn([C@H]3[C@@H](O)[C@@H](CO)O[C@H](CC4=NOC5(CCC(F)(F)CC5)C4)[C@@H]3O)nn2)c(F)c1F
InChIInChI=1S/C24H28F4N4O5/c1-12-2-3-14(19(26)18(12)25)15-10-32(31-29-15)20-21(34)16(36-17(11-33)22(20)35)8-13-9-23(37-30-13)4-6-24(27,28)7-5-23/h2-3,10,16-17,20-22,33-35H,4-9,11H2,1H3/t16-,17-,20-,21+,22+/m1/s1
InChIKeyISHQTZLTZLRKTG-SRBMLKMVSA-N
XLogP2.67
TPSA122.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.50
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4R,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-6-(hydroxymethyl)oxane-3,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of (2R,3R,4R,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-6-(hydroxymethyl)oxane-3,5-diol (CID 163238419) is (2R,3R,4R,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for (2R,3R,4R,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for (2R,3R,4R,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-6-(hydroxymethyl)oxane-3,5-diol is Cc1ccc(-c2cn([C@H]3[C@@H](O)[C@@H](CO)O[C@H](CC4=NOC5(CCC(F)(F)CC5)C4)[C@@H]3O)nn2)c(F)c1F.
What is the InChIKey of (2R,3R,4R,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is ISHQTZLTZLRKTG-SRBMLKMVSA-N. The full InChI is InChI=1S/C24H28F4N4O5/c1-12-2-3-14(19(26)18(12)25)15-10-32(31-29-15)20-21(34)16(36-17(11-33)22(20)35)8-13-9-23(37-30-13)4-6-24(27,28)7-5-23/h2-3,10,16-17,20-22,33-35H,4-9,11H2,1H3/t16-,17-,20-,21+,22+/m1/s1.
What are the key properties of (2R,3R,4R,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-6-(hydroxymethyl)oxane-3,5-diol?
(2R,3R,4R,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 528.50 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 163238419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).