(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-N-[2-(4-hydroxyanilino)ethyl]-6-(2-hydroxyethyl)-N-methyloxane-2-carboxamide

C25H30FN5O6 — CID 167063289

About (2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-N-[2-(4-hydroxyanilino)ethyl]-6-(2-hydroxyethyl)-N-methyloxane-2-carboxamide

(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-N-[2-(4-hydroxyanilino)ethyl]-6-(2-hydroxyethyl)-N-methyloxane-2-carboxamide (PubChem CID 167063289) 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-N-[2-(4-hydroxyanilino)ethyl]-6-(2-hydroxyethyl)-N-methyloxane-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-N-[2-(4-hydroxyanilino)ethyl]-6-(2-hydroxyethyl)-N-methyloxane-2-carboxamide
• PubChem CID: 167063289
• 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-N-[2-(4-hydroxyanilino)ethyl]-6-(2-hydroxyethyl)-N-methyloxane-2-carboxamide
• SMILES: CN(CCNc1ccc(O)cc1)C(=O)[C@@H]1O[C@H](CCO)[C@H](O)[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
• InChI: InChI=1S/C25H30FN5O6/c1-30(11-10-27-17-5-7-18(33)8-6-17)25(36)24-23(35)21(22(34)20(37-24)9-12-32)31-14-19(28-29-31)15-3-2-4-16(26)13-15/h2-8,13-14,20-24,27,32-35H,9-12H2,1H3/t20-,21+,22+,23-,24-/m1/s1
• InChIKey: USPRKZKSSSRTFH-OYTPZHDJSA-N
• XLogP: 0.77
• TPSA: 153.20 Ų
• H-Bond Donors: 5
• 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	0.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', '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-N-[2-(4-hydroxyanilino)ethyl]-6-(2-hydroxyethyl)-N-methyloxane-2-carboxamide?

The IUPAC name of (2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-N-[2-(4-hydroxyanilino)ethyl]-6-(2-hydroxyethyl)-N-methyloxane-2-carboxamide (CID 167063289) is (2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-N-[2-(4-hydroxyanilino)ethyl]-6-(2-hydroxyethyl)-N-methyloxane-2-carboxamide.

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

The canonical SMILES for (2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-N-[2-(4-hydroxyanilino)ethyl]-6-(2-hydroxyethyl)-N-methyloxane-2-carboxamide is CN(CCNc1ccc(O)cc1)C(=O)[C@@H]1O[C@H](CCO)[C@H](O)[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O.

What is the InChIKey of (2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-N-[2-(4-hydroxyanilino)ethyl]-6-(2-hydroxyethyl)-N-methyloxane-2-carboxamide?

The InChIKey is USPRKZKSSSRTFH-OYTPZHDJSA-N. The full InChI is InChI=1S/C25H30FN5O6/c1-30(11-10-27-17-5-7-18(33)8-6-17)25(36)24-23(35)21(22(34)20(37-24)9-12-32)31-14-19(28-29-31)15-3-2-4-16(26)13-15/h2-8,13-14,20-24,27,32-35H,9-12H2,1H3/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-N-[2-(4-hydroxyanilino)ethyl]-6-(2-hydroxyethyl)-N-methyloxane-2-carboxamide?

(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-N-[2-(4-hydroxyanilino)ethyl]-6-(2-hydroxyethyl)-N-methyloxane-2-carboxamide has a molecular weight of 515.54 g/mol, XLogP of 0.77, 9 rotatable bonds, 5 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-N-[2-(4-hydroxyanilino)ethyl]-6-(2-hydroxyethyl)-N-methyloxane-2-carboxamide is sourced from PubChem (CID 167063289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).