(2S,3R,4R,5R,6R)-4-(3-benzylpyrazol-1-yl)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol

C26H25ClF3N5O4 — CID 175500980

IUPAC(2S,3R,4R,5R,6R)-4-(3-benzylpyrazol-1-yl)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESCc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3ccc(Cc4ccccc4)n3)[C@H]2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1
InChIInChI=1S/C26H25ClF3N5O4/c1-14-31-25(35(32-14)19-12-16(27)7-8-18(19)26(28,29)30)24-23(38)21(22(37)20(13-36)39-24)34-10-9-17(33-34)11-15-5-3-2-4-6-15/h2-10,12,20-24,36-38H,11,13H2,1H3/t20-,21+,22+,23-,24-/m1/s1
InChIKeyIEUXFTFQHKNFPJ-OYTPZHDJSA-N
MW563.96 g/mol
LogP3.43
Rot. Bonds6

About (2S,3R,4R,5R,6R)-4-(3-benzylpyrazol-1-yl)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol

(2S,3R,4R,5R,6R)-4-(3-benzylpyrazol-1-yl)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 175500980) has the molecular formula C26H25ClF3N5O4 and a molecular weight of 563.96 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-4-(3-benzylpyrazol-1-yl)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name(2S,3R,4R,5R,6R)-4-(3-benzylpyrazol-1-yl)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID175500980
Molecular FormulaC26H25ClF3N5O4
Molecular Weight563.96 g/mol
Exact Mass563.15
IUPAC Name(2S,3R,4R,5R,6R)-4-(3-benzylpyrazol-1-yl)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESCc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3ccc(Cc4ccccc4)n3)[C@H]2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1
InChIInChI=1S/C26H25ClF3N5O4/c1-14-31-25(35(32-14)19-12-16(27)7-8-18(19)26(28,29)30)24-23(38)21(22(37)20(13-36)39-24)34-10-9-17(33-34)11-15-5-3-2-4-6-15/h2-10,12,20-24,36-38H,11,13H2,1H3/t20-,21+,22+,23-,24-/m1/s1
InChIKeyIEUXFTFQHKNFPJ-OYTPZHDJSA-N
XLogP3.43
TPSA118.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.96
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S,3R,4R,5R,6R)-4-(3-benzylpyrazol-1-yl)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-4-(3-benzylpyrazol-1-yl)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of (2S,3R,4R,5R,6R)-4-(3-benzylpyrazol-1-yl)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol (CID 175500980) is (2S,3R,4R,5R,6R)-4-(3-benzylpyrazol-1-yl)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for (2S,3R,4R,5R,6R)-4-(3-benzylpyrazol-1-yl)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for (2S,3R,4R,5R,6R)-4-(3-benzylpyrazol-1-yl)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol is Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3ccc(Cc4ccccc4)n3)[C@H]2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1.
What is the InChIKey of (2S,3R,4R,5R,6R)-4-(3-benzylpyrazol-1-yl)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is IEUXFTFQHKNFPJ-OYTPZHDJSA-N. The full InChI is InChI=1S/C26H25ClF3N5O4/c1-14-31-25(35(32-14)19-12-16(27)7-8-18(19)26(28,29)30)24-23(38)21(22(37)20(13-36)39-24)34-10-9-17(33-34)11-15-5-3-2-4-6-15/h2-10,12,20-24,36-38H,11,13H2,1H3/t20-,21+,22+,23-,24-/m1/s1.
What are the key properties of (2S,3R,4R,5R,6R)-4-(3-benzylpyrazol-1-yl)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol?
(2S,3R,4R,5R,6R)-4-(3-benzylpyrazol-1-yl)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 563.96 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6R)-4-(3-benzylpyrazol-1-yl)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 175500980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).