(5S,7aR)-5-[5-methyl-4-[5-methyl-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-7-(4-methylpyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol

C22H24F3N5O4 — CID 164563072

IUPAC(5S,7aR)-5-[5-methyl-4-[5-methyl-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-7-(4-methylpyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol
SMILESCc1ccc(C(F)(F)F)c(-n2c(C)nnc2[C@@H]2OC3C(O)CO[C@@H]3C(n3cc(C)cn3)C2O)c1
InChIInChI=1S/C22H24F3N5O4/c1-10-4-5-13(22(23,24)25)14(6-10)30-12(3)27-28-21(30)20-17(32)16(29-8-11(2)7-26-29)19-18(34-20)15(31)9-33-19/h4-8,15-20,31-32H,9H2,1-3H3/t15?,16?,17?,18?,19-,20-/m1/s1
InChIKeyUBVCCQKGKMUYJJ-MHUBRMLGSA-N
MW479.46 g/mol
LogP2.21
Rot. Bonds3

About (5S,7aR)-5-[5-methyl-4-[5-methyl-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-7-(4-methylpyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol

(5S,7aR)-5-[5-methyl-4-[5-methyl-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-7-(4-methylpyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol (PubChem CID 164563072) has the molecular formula C22H24F3N5O4 and a molecular weight of 479.46 g/mol. Its IUPAC name is (5S,7aR)-5-[5-methyl-4-[5-methyl-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-7-(4-methylpyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol.

Molecular Properties

Compound Name(5S,7aR)-5-[5-methyl-4-[5-methyl-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-7-(4-methylpyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol
PubChem CID164563072
Molecular FormulaC22H24F3N5O4
Molecular Weight479.46 g/mol
Exact Mass479.18
IUPAC Name(5S,7aR)-5-[5-methyl-4-[5-methyl-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-7-(4-methylpyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol
SMILESCc1ccc(C(F)(F)F)c(-n2c(C)nnc2[C@@H]2OC3C(O)CO[C@@H]3C(n3cc(C)cn3)C2O)c1
InChIInChI=1S/C22H24F3N5O4/c1-10-4-5-13(22(23,24)25)14(6-10)30-12(3)27-28-21(30)20-17(32)16(29-8-11(2)7-26-29)19-18(34-20)15(31)9-33-19/h4-8,15-20,31-32H,9H2,1-3H3/t15?,16?,17?,18?,19-,20-/m1/s1
InChIKeyUBVCCQKGKMUYJJ-MHUBRMLGSA-N
XLogP2.21
TPSA107.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (5S,7aR)-5-[5-methyl-4-[5-methyl-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-7-(4-methylpyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol with MolForge

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Related Compounds

US11267811, Example 36
CID 138516466
US11267811, Example 80
CID 138516502
US11267811, Example 77
CID 138516513
US11267811, Example 169
CID 138516533
US11267811, Example 168
CID 138516535
US11267811, Example 91
CID 138516785
US11267811, Example 26
CID 138516794
US11267811, Example 100
CID 138516804
US11267811, Example 153
CID 138516827
US11267811, Example 307
CID 138516833
US11267811, Example 85
CID 138516872
US11267811, Example 154
CID 138516891

Frequently Asked Questions

What is the IUPAC name of (5S,7aR)-5-[5-methyl-4-[5-methyl-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-7-(4-methylpyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol?
The IUPAC name of (5S,7aR)-5-[5-methyl-4-[5-methyl-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-7-(4-methylpyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol (CID 164563072) is (5S,7aR)-5-[5-methyl-4-[5-methyl-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-7-(4-methylpyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol.
What is the SMILES notation for (5S,7aR)-5-[5-methyl-4-[5-methyl-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-7-(4-methylpyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol?
The canonical SMILES for (5S,7aR)-5-[5-methyl-4-[5-methyl-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-7-(4-methylpyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol is Cc1ccc(C(F)(F)F)c(-n2c(C)nnc2[C@@H]2OC3C(O)CO[C@@H]3C(n3cc(C)cn3)C2O)c1.
What is the InChIKey of (5S,7aR)-5-[5-methyl-4-[5-methyl-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-7-(4-methylpyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol?
The InChIKey is UBVCCQKGKMUYJJ-MHUBRMLGSA-N. The full InChI is InChI=1S/C22H24F3N5O4/c1-10-4-5-13(22(23,24)25)14(6-10)30-12(3)27-28-21(30)20-17(32)16(29-8-11(2)7-26-29)19-18(34-20)15(31)9-33-19/h4-8,15-20,31-32H,9H2,1-3H3/t15?,16?,17?,18?,19-,20-/m1/s1.
What are the key properties of (5S,7aR)-5-[5-methyl-4-[5-methyl-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-7-(4-methylpyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol?
(5S,7aR)-5-[5-methyl-4-[5-methyl-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-7-(4-methylpyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol has a molecular weight of 479.46 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7aR)-5-[5-methyl-4-[5-methyl-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-7-(4-methylpyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol is sourced from PubChem (CID 164563072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).