(2R,3R,4S,5R,6R)-N-(1-benzothiophen-6-yl)-3,5-dihydroxy-6-(hydroxymethyl)-N-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide

C24H21F3N4O5S — CID 155194515

About (2R,3R,4S,5R,6R)-N-(1-benzothiophen-6-yl)-3,5-dihydroxy-6-(hydroxymethyl)-N-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide

(2R,3R,4S,5R,6R)-N-(1-benzothiophen-6-yl)-3,5-dihydroxy-6-(hydroxymethyl)-N-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide (PubChem CID 155194515) has the molecular formula C24H21F3N4O5S and a molecular weight of 534.52 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-N-(1-benzothiophen-6-yl)-3,5-dihydroxy-6-(hydroxymethyl)-N-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6R)-N-(1-benzothiophen-6-yl)-3,5-dihydroxy-6-(hydroxymethyl)-N-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
• PubChem CID: 155194515
• Molecular Formula: C24H21F3N4O5S
• Molecular Weight: 534.52 g/mol
• Exact Mass: 534.12
• IUPAC Name: (2R,3R,4S,5R,6R)-N-(1-benzothiophen-6-yl)-3,5-dihydroxy-6-(hydroxymethyl)-N-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
• SMILES: CN(C(=O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O)c1ccc2ccsc2c1
• InChI: InChI=1S/C24H21F3N4O5S/c1-30(13-3-2-11-4-5-37-18(11)8-13)24(35)23-22(34)20(21(33)17(10-32)36-23)31-9-16(28-29-31)12-6-14(25)19(27)15(26)7-12/h2-9,17,20-23,32-34H,10H2,1H3/t17-,20+,21+,22-,23-/m1/s1
• InChIKey: POGGXQIHLCAQJL-SUHOFRIBSA-N
• XLogP: 2.26
• TPSA: 120.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.52
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-N-(1-benzothiophen-6-yl)-3,5-dihydroxy-6-(hydroxymethyl)-N-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide?

The IUPAC name of (2R,3R,4S,5R,6R)-N-(1-benzothiophen-6-yl)-3,5-dihydroxy-6-(hydroxymethyl)-N-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide (CID 155194515) is (2R,3R,4S,5R,6R)-N-(1-benzothiophen-6-yl)-3,5-dihydroxy-6-(hydroxymethyl)-N-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide.

What is the SMILES notation for (2R,3R,4S,5R,6R)-N-(1-benzothiophen-6-yl)-3,5-dihydroxy-6-(hydroxymethyl)-N-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide?

The canonical SMILES for (2R,3R,4S,5R,6R)-N-(1-benzothiophen-6-yl)-3,5-dihydroxy-6-(hydroxymethyl)-N-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide is CN(C(=O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O)c1ccc2ccsc2c1.

What is the InChIKey of (2R,3R,4S,5R,6R)-N-(1-benzothiophen-6-yl)-3,5-dihydroxy-6-(hydroxymethyl)-N-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide?

The InChIKey is POGGXQIHLCAQJL-SUHOFRIBSA-N. The full InChI is InChI=1S/C24H21F3N4O5S/c1-30(13-3-2-11-4-5-37-18(11)8-13)24(35)23-22(34)20(21(33)17(10-32)36-23)31-9-16(28-29-31)12-6-14(25)19(27)15(26)7-12/h2-9,17,20-23,32-34H,10H2,1H3/t17-,20+,21+,22-,23-/m1/s1.

What are the key properties of (2R,3R,4S,5R,6R)-N-(1-benzothiophen-6-yl)-3,5-dihydroxy-6-(hydroxymethyl)-N-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide?

(2R,3R,4S,5R,6R)-N-(1-benzothiophen-6-yl)-3,5-dihydroxy-6-(hydroxymethyl)-N-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide has a molecular weight of 534.52 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6R)-N-(1-benzothiophen-6-yl)-3,5-dihydroxy-6-(hydroxymethyl)-N-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide is sourced from PubChem (CID 155194515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).