(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)-N-[2-(4-methoxy-N-methylanilino)ethyl]oxane-2-carboxamide

C25H30FN5O6 — CID 155201806

About (2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)-N-[2-(4-methoxy-N-methylanilino)ethyl]oxane-2-carboxamide

(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)-N-[2-(4-methoxy-N-methylanilino)ethyl]oxane-2-carboxamide (PubChem CID 155201806) has the molecular formula C25H30FN5O6 and a molecular weight of 515.54 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)-N-[2-(4-methoxy-N-methylanilino)ethyl]oxane-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)-N-[2-(4-methoxy-N-methylanilino)ethyl]oxane-2-carboxamide
• PubChem CID: 155201806
• Molecular Formula: C25H30FN5O6
• Molecular Weight: 515.54 g/mol
• Exact Mass: 515.22
• IUPAC Name: (2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)-N-[2-(4-methoxy-N-methylanilino)ethyl]oxane-2-carboxamide
• SMILES: COc1ccc(N(C)CCNC(=O)[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)cc1
• InChI: InChI=1S/C25H30FN5O6/c1-30(17-6-8-18(36-2)9-7-17)11-10-27-25(35)24-23(34)21(22(33)20(14-32)37-24)31-13-19(28-29-31)15-4-3-5-16(26)12-15/h3-9,12-13,20-24,32-34H,10-11,14H2,1-2H3,(H,27,35)/t20-,21+,22+,23-,24-/m1/s1
• InChIKey: AUPXKQLEDVNBQV-OYTPZHDJSA-N
• XLogP: 0.37
• TPSA: 142.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.54
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)-N-[2-(4-methoxy-N-methylanilino)ethyl]oxane-2-carboxamide (CID 155201806) is (2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)-N-[2-(4-methoxy-N-methylanilino)ethyl]oxane-2-carboxamide.

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

The canonical SMILES for (2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)-N-[2-(4-methoxy-N-methylanilino)ethyl]oxane-2-carboxamide is COc1ccc(N(C)CCNC(=O)[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)cc1.

What is the InChIKey of (2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)-N-[2-(4-methoxy-N-methylanilino)ethyl]oxane-2-carboxamide?

The InChIKey is AUPXKQLEDVNBQV-OYTPZHDJSA-N. The full InChI is InChI=1S/C25H30FN5O6/c1-30(17-6-8-18(36-2)9-7-17)11-10-27-25(35)24-23(34)21(22(33)20(14-32)37-24)31-13-19(28-29-31)15-4-3-5-16(26)12-15/h3-9,12-13,20-24,32-34H,10-11,14H2,1-2H3,(H,27,35)/t20-,21+,22+,23-,24-/m1/s1.

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

(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)-N-[2-(4-methoxy-N-methylanilino)ethyl]oxane-2-carboxamide has a molecular weight of 515.54 g/mol, XLogP of 0.37, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)-N-[2-(4-methoxy-N-methylanilino)ethyl]oxane-2-carboxamide is sourced from PubChem (CID 155201806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).