(2S,3R,4S,5R,6R)-2-[(3,3-difluoro-1-hydroxycyclobutyl)-[2-(trifluoromethyl)phenyl]methyl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol;2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

C40H37F11N6O9S — CID 175716024

About (2S,3R,4S,5R,6R)-2-[(3,3-difluoro-1-hydroxycyclobutyl)-[2-(trifluoromethyl)phenyl]methyl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol;2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

(2S,3R,4S,5R,6R)-2-[(3,3-difluoro-1-hydroxycyclobutyl)-[2-(trifluoromethyl)phenyl]methyl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol;2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 175716024) has the molecular formula C40H37F11N6O9S and a molecular weight of 986.81 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(3,3-difluoro-1-hydroxycyclobutyl)-[2-(trifluoromethyl)phenyl]methyl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol;2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R,6R)-2-[(3,3-difluoro-1-hydroxycyclobutyl)-[2-(trifluoromethyl)phenyl]methyl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol;2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• PubChem CID: 175716024
• Molecular Formula: C40H37F11N6O9S
• Molecular Weight: 986.81 g/mol
• Exact Mass: 986.22
• IUPAC Name: (2S,3R,4S,5R,6R)-2-[(3,3-difluoro-1-hydroxycyclobutyl)-[2-(trifluoromethyl)phenyl]methyl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol;2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• SMILES: OCC1OCC(O)C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O.OC[C@H]1O[C@@H](SC(c2ccccc2C(F)(F)F)C2(O)CC(F)(F)C2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
• InChI: InChI=1S/C26H23F8N3O5S.C14H14F3N3O4/c27-14-5-11(6-15(28)18(14)29)16-7-37(36-35-16)19-20(39)17(8-38)42-23(21(19)40)43-22(24(41)9-25(30,31)10-24)12-3-1-2-4-13(12)26(32,33)34;15-7-1-6(2-8(16)12(7)17)9-3-20(19-18-9)13-10(22)5-24-11(4-21)14(13)23/h1-7,17,19-23,38-41H,8-10H2;1-3,10-11,13-14,21-23H,4-5H2/t17-,19+,20+,21-,22?,23+;/m1./s1
• InChIKey: PEUQIMHNNUCRLR-YPWSSJKGSA-N
• XLogP: 4.01
• TPSA: 221.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.81
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[(3,3-difluoro-1-hydroxycyclobutyl)-[2-(trifluoromethyl)phenyl]methyl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol;2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

The IUPAC name of (2S,3R,4S,5R,6R)-2-[(3,3-difluoro-1-hydroxycyclobutyl)-[2-(trifluoromethyl)phenyl]methyl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol;2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 175716024) is (2S,3R,4S,5R,6R)-2-[(3,3-difluoro-1-hydroxycyclobutyl)-[2-(trifluoromethyl)phenyl]methyl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol;2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[(3,3-difluoro-1-hydroxycyclobutyl)-[2-(trifluoromethyl)phenyl]methyl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol;2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

The canonical SMILES for (2S,3R,4S,5R,6R)-2-[(3,3-difluoro-1-hydroxycyclobutyl)-[2-(trifluoromethyl)phenyl]methyl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol;2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is OCC1OCC(O)C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O.OC[C@H]1O[C@@H](SC(c2ccccc2C(F)(F)F)C2(O)CC(F)(F)C2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O.

What is the InChIKey of (2S,3R,4S,5R,6R)-2-[(3,3-difluoro-1-hydroxycyclobutyl)-[2-(trifluoromethyl)phenyl]methyl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol;2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

The InChIKey is PEUQIMHNNUCRLR-YPWSSJKGSA-N. The full InChI is InChI=1S/C26H23F8N3O5S.C14H14F3N3O4/c27-14-5-11(6-15(28)18(14)29)16-7-37(36-35-16)19-20(39)17(8-38)42-23(21(19)40)43-22(24(41)9-25(30,31)10-24)12-3-1-2-4-13(12)26(32,33)34;15-7-1-6(2-8(16)12(7)17)9-3-20(19-18-9)13-10(22)5-24-11(4-21)14(13)23/h1-7,17,19-23,38-41H,8-10H2;1-3,10-11,13-14,21-23H,4-5H2/t17-,19+,20+,21-,22?,23+;/m1./s1.

What are the key properties of (2S,3R,4S,5R,6R)-2-[(3,3-difluoro-1-hydroxycyclobutyl)-[2-(trifluoromethyl)phenyl]methyl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol;2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

(2S,3R,4S,5R,6R)-2-[(3,3-difluoro-1-hydroxycyclobutyl)-[2-(trifluoromethyl)phenyl]methyl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol;2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 986.81 g/mol, XLogP of 4.01, 10 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R,6R)-2-[(3,3-difluoro-1-hydroxycyclobutyl)-[2-(trifluoromethyl)phenyl]methyl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol;2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 175716024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).