N-(3-bromo-4-fluorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide

C28H29BrF4N4O6 — CID 165382603

About N-(3-bromo-4-fluorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide

N-(3-bromo-4-fluorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide (PubChem CID 165382603) has the molecular formula C28H29BrF4N4O6 and a molecular weight of 673.46 g/mol. Its IUPAC name is N-(3-bromo-4-fluorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-bromo-4-fluorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
• PubChem CID: 165382603
• Molecular Formula: C28H29BrF4N4O6
• Molecular Weight: 673.46 g/mol
• Exact Mass: 672.12
• IUPAC Name: N-(3-bromo-4-fluorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
• SMILES: COC1C(C(=O)N(c2ccc(F)c(Br)c2)[C@H]2CCCC[C@@H]2O)OC(CO)C(O)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1
• InChI: InChI=1S/C28H29BrF4N4O6/c1-42-26-24(36-11-19(34-35-36)13-8-17(31)23(33)18(32)9-13)25(40)22(12-38)43-27(26)28(41)37(20-4-2-3-5-21(20)39)14-6-7-16(30)15(29)10-14/h6-11,20-22,24-27,38-40H,2-5,12H2,1H3/t20-,21-,22?,24?,25?,26?,27?/m0/s1
• InChIKey: WOBWXDKUVDAWLX-PERVWETMSA-N
• XLogP: 3.28
• TPSA: 130.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.46
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-4-fluorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide?

The IUPAC name of N-(3-bromo-4-fluorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide (CID 165382603) is N-(3-bromo-4-fluorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide.

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

The canonical SMILES for N-(3-bromo-4-fluorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide is COC1C(C(=O)N(c2ccc(F)c(Br)c2)[C@H]2CCCC[C@@H]2O)OC(CO)C(O)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1.

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

The InChIKey is WOBWXDKUVDAWLX-PERVWETMSA-N. The full InChI is InChI=1S/C28H29BrF4N4O6/c1-42-26-24(36-11-19(34-35-36)13-8-17(31)23(33)18(32)9-13)25(40)22(12-38)43-27(26)28(41)37(20-4-2-3-5-21(20)39)14-6-7-16(30)15(29)10-14/h6-11,20-22,24-27,38-40H,2-5,12H2,1H3/t20-,21-,22?,24?,25?,26?,27?/m0/s1.

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

N-(3-bromo-4-fluorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide has a molecular weight of 673.46 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-bromo-4-fluorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide is sourced from PubChem (CID 165382603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).