2-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-3-yl]propan-2-ylcarbamic acid

C23H26F3N5O7 — CID 174159802

About 2-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-3-yl]propan-2-ylcarbamic acid

2-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-3-yl]propan-2-ylcarbamic acid (PubChem CID 174159802) has the molecular formula C23H26F3N5O7 and a molecular weight of 541.48 g/mol. Its IUPAC name is 2-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-3-yl]propan-2-ylcarbamic acid.

Molecular Properties

• Compound Name: 2-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-3-yl]propan-2-ylcarbamic acid
• PubChem CID: 174159802
• Molecular Formula: C23H26F3N5O7
• Molecular Weight: 541.48 g/mol
• Exact Mass: 541.18
• IUPAC Name: 2-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-3-yl]propan-2-ylcarbamic acid
• SMILES: CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Cc1cc(C(C)(C)NC(=O)O)no1
• InChI: InChI=1S/C23H26F3N5O7/c1-23(2,27-22(34)35)17-7-11(38-29-17)6-15-21(36-3)19(20(33)16(9-32)37-15)31-8-14(28-30-31)10-4-12(24)18(26)13(25)5-10/h4-5,7-8,15-16,19-21,27,32-33H,6,9H2,1-3H3,(H,34,35)/t15-,16-,19+,20+,21+/m1/s1
• InChIKey: VFQCJQSVXXFMNN-QANQIFJLSA-N
• XLogP: 1.77
• TPSA: 164.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.48
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-3-yl]propan-2-ylcarbamic acid?

The IUPAC name of 2-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-3-yl]propan-2-ylcarbamic acid (CID 174159802) is 2-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-3-yl]propan-2-ylcarbamic acid.

What is the SMILES notation for 2-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-3-yl]propan-2-ylcarbamic acid?

The canonical SMILES for 2-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-3-yl]propan-2-ylcarbamic acid is CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Cc1cc(C(C)(C)NC(=O)O)no1.

What is the InChIKey of 2-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-3-yl]propan-2-ylcarbamic acid?

The InChIKey is VFQCJQSVXXFMNN-QANQIFJLSA-N. The full InChI is InChI=1S/C23H26F3N5O7/c1-23(2,27-22(34)35)17-7-11(38-29-17)6-15-21(36-3)19(20(33)16(9-32)37-15)31-8-14(28-30-31)10-4-12(24)18(26)13(25)5-10/h4-5,7-8,15-16,19-21,27,32-33H,6,9H2,1-3H3,(H,34,35)/t15-,16-,19+,20+,21+/m1/s1.

What are the key properties of 2-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-3-yl]propan-2-ylcarbamic acid?

2-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-3-yl]propan-2-ylcarbamic acid has a molecular weight of 541.48 g/mol, XLogP of 1.77, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-3-yl]propan-2-ylcarbamic acid is sourced from PubChem (CID 174159802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).