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

C25H30F4N4O5 — CID 163238399

IUPAC(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-6-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3ccc(C)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1CC1=NOC2(CCC(F)(F)CC2)C1
InChIInChI=1S/C25H30F4N4O5/c1-13-3-4-15(20(27)19(13)26)16-11-33(32-30-16)21-22(35)18(12-34)37-17(23(21)36-2)9-14-10-24(38-31-14)5-7-25(28,29)8-6-24/h3-4,11,17-18,21-23,34-35H,5-10,12H2,1-2H3/t17-,18-,21+,22+,23+/m1/s1
InChIKeySRBYGPLICFWXNK-JGOTUQMDSA-N
MW542.53 g/mol
LogP3.32
Rot. Bonds6

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

(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-6-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol (PubChem CID 163238399) has the molecular formula C25H30F4N4O5 and a molecular weight of 542.53 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-6-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-6-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
PubChem CID163238399
Molecular FormulaC25H30F4N4O5
Molecular Weight542.53 g/mol
Exact Mass542.22
IUPAC Name(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-6-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3ccc(C)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1CC1=NOC2(CCC(F)(F)CC2)C1
InChIInChI=1S/C25H30F4N4O5/c1-13-3-4-15(20(27)19(13)26)16-11-33(32-30-16)21-22(35)18(12-34)37-17(23(21)36-2)9-14-10-24(38-31-14)5-7-25(28,29)8-6-24/h3-4,11,17-18,21-23,34-35H,5-10,12H2,1-2H3/t17-,18-,21+,22+,23+/m1/s1
InChIKeySRBYGPLICFWXNK-JGOTUQMDSA-N
XLogP3.32
TPSA111.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.53
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-6-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
The IUPAC name of (2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-6-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol (CID 163238399) is (2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-6-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-6-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
The canonical SMILES for (2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-6-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol is CO[C@@H]1[C@@H](n2cc(-c3ccc(C)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1CC1=NOC2(CCC(F)(F)CC2)C1.
What is the InChIKey of (2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-6-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
The InChIKey is SRBYGPLICFWXNK-JGOTUQMDSA-N. The full InChI is InChI=1S/C25H30F4N4O5/c1-13-3-4-15(20(27)19(13)26)16-11-33(32-30-16)21-22(35)18(12-34)37-17(23(21)36-2)9-14-10-24(38-31-14)5-7-25(28,29)8-6-24/h3-4,11,17-18,21-23,34-35H,5-10,12H2,1-2H3/t17-,18-,21+,22+,23+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-6-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-6-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol has a molecular weight of 542.53 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-6-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol is sourced from PubChem (CID 163238399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).