(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-[[(5R)-3-piperidin-4-yl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

C24H30F3N5O5 — CID 170691968

About (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-[[(5R)-3-piperidin-4-yl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-[[(5R)-3-piperidin-4-yl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 170691968) has the molecular formula C24H30F3N5O5 and a molecular weight of 525.53 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-[[(5R)-3-piperidin-4-yl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-[[(5R)-3-piperidin-4-yl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• PubChem CID: 170691968
• Molecular Formula: C24H30F3N5O5
• Molecular Weight: 525.53 g/mol
• Exact Mass: 525.22
• IUPAC Name: (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-[[(5R)-3-piperidin-4-yl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• 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]1C[C@H]1CC(C2CCNCC2)=NO1
• InChI: InChI=1S/C24H30F3N5O5/c1-35-24-19(9-14-8-17(30-37-14)12-2-4-28-5-3-12)36-20(11-33)23(34)22(24)32-10-18(29-31-32)13-6-15(25)21(27)16(26)7-13/h6-7,10,12,14,19-20,22-24,28,33-34H,2-5,8-9,11H2,1H3/t14-,19-,20-,22+,23+,24+/m1/s1
• InChIKey: OKLDRBPNGVGMRI-AMIPALGQSA-N
• XLogP: 1.57
• TPSA: 123.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.53
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	3
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 (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-[[(5R)-3-piperidin-4-yl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The IUPAC name of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-[[(5R)-3-piperidin-4-yl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 170691968) is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-[[(5R)-3-piperidin-4-yl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

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

The canonical SMILES for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-[[(5R)-3-piperidin-4-yl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol 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]1C[C@H]1CC(C2CCNCC2)=NO1.

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

The InChIKey is OKLDRBPNGVGMRI-AMIPALGQSA-N. The full InChI is InChI=1S/C24H30F3N5O5/c1-35-24-19(9-14-8-17(30-37-14)12-2-4-28-5-3-12)36-20(11-33)23(34)22(24)32-10-18(29-31-32)13-6-15(25)21(27)16(26)7-13/h6-7,10,12,14,19-20,22-24,28,33-34H,2-5,8-9,11H2,1H3/t14-,19-,20-,22+,23+,24+/m1/s1.

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

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-[[(5R)-3-piperidin-4-yl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 525.53 g/mol, XLogP of 1.57, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-[[(5R)-3-piperidin-4-yl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 170691968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).