N-(3,5-dichlorophenyl)-5-hydroxy-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide

C32H34Cl2F3N5O8 — CID 165382706

About N-(3,5-dichlorophenyl)-5-hydroxy-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide

N-(3,5-dichlorophenyl)-5-hydroxy-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide (PubChem CID 165382706) has the molecular formula C32H34Cl2F3N5O8 and a molecular weight of 744.55 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-5-hydroxy-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide.

Molecular Properties

• Compound Name: N-(3,5-dichlorophenyl)-5-hydroxy-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
• PubChem CID: 165382706
• Molecular Formula: C32H34Cl2F3N5O8
• Molecular Weight: 744.55 g/mol
• Exact Mass: 743.17
• IUPAC Name: N-(3,5-dichlorophenyl)-5-hydroxy-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
• SMILES: O=C(COC1C(C(=O)N(c2cc(Cl)cc(Cl)c2)[C@H]2CCCC[C@@H]2O)OC(CO)C(O)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1)N1CC(O)C1
• InChI: InChI=1S/C32H34Cl2F3N5O8/c33-16-7-17(34)9-18(8-16)42(23-3-1-2-4-24(23)45)32(48)31-30(49-14-26(46)40-10-19(44)11-40)28(29(47)25(13-43)50-31)41-12-22(38-39-41)15-5-20(35)27(37)21(36)6-15/h5-9,12,19,23-25,28-31,43-45,47H,1-4,10-11,13-14H2/t23-,24-,25?,28?,29?,30?,31?/m0/s1
• InChIKey: UXWIGECTDVUGRJ-TUJLUIOPSA-N
• XLogP: 2.26
• TPSA: 170.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.55
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichlorophenyl)-5-hydroxy-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide?

The IUPAC name of N-(3,5-dichlorophenyl)-5-hydroxy-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide (CID 165382706) is N-(3,5-dichlorophenyl)-5-hydroxy-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide.

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

The canonical SMILES for N-(3,5-dichlorophenyl)-5-hydroxy-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide is O=C(COC1C(C(=O)N(c2cc(Cl)cc(Cl)c2)[C@H]2CCCC[C@@H]2O)OC(CO)C(O)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1)N1CC(O)C1.

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

The InChIKey is UXWIGECTDVUGRJ-TUJLUIOPSA-N. The full InChI is InChI=1S/C32H34Cl2F3N5O8/c33-16-7-17(34)9-18(8-16)42(23-3-1-2-4-24(23)45)32(48)31-30(49-14-26(46)40-10-19(44)11-40)28(29(47)25(13-43)50-31)41-12-22(38-39-41)15-5-20(35)27(37)21(36)6-15/h5-9,12,19,23-25,28-31,43-45,47H,1-4,10-11,13-14H2/t23-,24-,25?,28?,29?,30?,31?/m0/s1.

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

N-(3,5-dichlorophenyl)-5-hydroxy-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide has a molecular weight of 744.55 g/mol, XLogP of 2.26, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dichlorophenyl)-5-hydroxy-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide is sourced from PubChem (CID 165382706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).