N-(3-bromo-5-methylphenyl)-5-hydroxy-6-(hydroxymethyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide

C28H31BrF3N5O6 — CID 176752261

About N-(3-bromo-5-methylphenyl)-5-hydroxy-6-(hydroxymethyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide

N-(3-bromo-5-methylphenyl)-5-hydroxy-6-(hydroxymethyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide (PubChem CID 176752261) has the molecular formula C28H31BrF3N5O6 and a molecular weight of 670.48 g/mol. Its IUPAC name is N-(3-bromo-5-methylphenyl)-5-hydroxy-6-(hydroxymethyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-bromo-5-methylphenyl)-5-hydroxy-6-(hydroxymethyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
• PubChem CID: 176752261
• Molecular Formula: C28H31BrF3N5O6
• Molecular Weight: 670.48 g/mol
• Exact Mass: 669.14
• IUPAC Name: N-(3-bromo-5-methylphenyl)-5-hydroxy-6-(hydroxymethyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
• SMILES: COC1C(C(=O)N(c2cc(C)cc(Br)c2)[C@@H]2CCNC[C@H]2O)OC(CO)C(O)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1
• InChI: InChI=1S/C28H31BrF3N5O6/c1-13-5-15(29)9-16(6-13)37(20-3-4-33-10-21(20)39)28(41)27-26(42-2)24(25(40)22(12-38)43-27)36-11-19(34-35-36)14-7-17(30)23(32)18(31)8-14/h5-9,11,20-22,24-27,33,38-40H,3-4,10,12H2,1-2H3/t20-,21-,22?,24?,25?,26?,27?/m1/s1
• InChIKey: XIJSHGHCQPHGIW-ZUMWXPCJSA-N
• XLogP: 1.87
• TPSA: 142.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.48
LogP ≤ 5	1.87
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 N-(3-bromo-5-methylphenyl)-5-hydroxy-6-(hydroxymethyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide?

The IUPAC name of N-(3-bromo-5-methylphenyl)-5-hydroxy-6-(hydroxymethyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide (CID 176752261) is N-(3-bromo-5-methylphenyl)-5-hydroxy-6-(hydroxymethyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide.

What is the SMILES notation for N-(3-bromo-5-methylphenyl)-5-hydroxy-6-(hydroxymethyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide?

The canonical SMILES for N-(3-bromo-5-methylphenyl)-5-hydroxy-6-(hydroxymethyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide is COC1C(C(=O)N(c2cc(C)cc(Br)c2)[C@@H]2CCNC[C@H]2O)OC(CO)C(O)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1.

What is the InChIKey of N-(3-bromo-5-methylphenyl)-5-hydroxy-6-(hydroxymethyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide?

The InChIKey is XIJSHGHCQPHGIW-ZUMWXPCJSA-N. The full InChI is InChI=1S/C28H31BrF3N5O6/c1-13-5-15(29)9-16(6-13)37(20-3-4-33-10-21(20)39)28(41)27-26(42-2)24(25(40)22(12-38)43-27)36-11-19(34-35-36)14-7-17(30)23(32)18(31)8-14/h5-9,11,20-22,24-27,33,38-40H,3-4,10,12H2,1-2H3/t20-,21-,22?,24?,25?,26?,27?/m1/s1.

What are the key properties of N-(3-bromo-5-methylphenyl)-5-hydroxy-6-(hydroxymethyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide?

N-(3-bromo-5-methylphenyl)-5-hydroxy-6-(hydroxymethyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide has a molecular weight of 670.48 g/mol, XLogP of 1.87, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-bromo-5-methylphenyl)-5-hydroxy-6-(hydroxymethyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide is sourced from PubChem (CID 176752261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).