(2R,3R,4S,5R,6R)-N-(3-bromophenyl)-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide

C27H28BrF3N4O6 — CID 169005587

About (2R,3R,4S,5R,6R)-N-(3-bromophenyl)-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide

(2R,3R,4S,5R,6R)-N-(3-bromophenyl)-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide (PubChem CID 169005587) has the molecular formula C27H28BrF3N4O6 and a molecular weight of 641.44 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-N-(3-bromophenyl)-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6R)-N-(3-bromophenyl)-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
• PubChem CID: 169005587
• Molecular Formula: C27H28BrF3N4O6
• Molecular Weight: 641.44 g/mol
• Exact Mass: 640.11
• IUPAC Name: (2R,3R,4S,5R,6R)-N-(3-bromophenyl)-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
• 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(=O)N(c1cccc(Br)c1)[C@@H]1CCC[C@H]1O
• InChI: InChI=1S/C27H28BrF3N4O6/c1-40-25-23(34-11-18(32-33-34)13-8-16(29)22(31)17(30)9-13)24(38)21(12-36)41-26(25)27(39)35(19-6-3-7-20(19)37)15-5-2-4-14(28)10-15/h2,4-5,8-11,19-21,23-26,36-38H,3,6-7,12H2,1H3/t19-,20-,21-,23+,24+,25-,26-/m1/s1
• InChIKey: VXJLJFSEGYJDQZ-QWMBZRJTSA-N
• XLogP: 2.75
• TPSA: 130.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.44
LogP ≤ 5	2.75
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 (2R,3R,4S,5R,6R)-N-(3-bromophenyl)-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide?

The IUPAC name of (2R,3R,4S,5R,6R)-N-(3-bromophenyl)-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide (CID 169005587) is (2R,3R,4S,5R,6R)-N-(3-bromophenyl)-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide.

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

The canonical SMILES for (2R,3R,4S,5R,6R)-N-(3-bromophenyl)-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide 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(=O)N(c1cccc(Br)c1)[C@@H]1CCC[C@H]1O.

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

The InChIKey is VXJLJFSEGYJDQZ-QWMBZRJTSA-N. The full InChI is InChI=1S/C27H28BrF3N4O6/c1-40-25-23(34-11-18(32-33-34)13-8-16(29)22(31)17(30)9-13)24(38)21(12-36)41-26(25)27(39)35(19-6-3-7-20(19)37)15-5-2-4-14(28)10-15/h2,4-5,8-11,19-21,23-26,36-38H,3,6-7,12H2,1H3/t19-,20-,21-,23+,24+,25-,26-/m1/s1.

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

(2R,3R,4S,5R,6R)-N-(3-bromophenyl)-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide has a molecular weight of 641.44 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6R)-N-(3-bromophenyl)-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide is sourced from PubChem (CID 169005587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).