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

C34H38Cl2F3N5O8 — CID 165382657

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

N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethoxy]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide (PubChem CID 165382657) has the molecular formula C34H38Cl2F3N5O8 and a molecular weight of 772.60 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethoxy]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide.

Molecular Properties

• Compound Name: N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethoxy]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
• PubChem CID: 165382657
• Molecular Formula: C34H38Cl2F3N5O8
• Molecular Weight: 772.60 g/mol
• Exact Mass: 771.20
• IUPAC Name: N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethoxy]-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)N1CCC(O)CC1
• InChI: InChI=1S/C34H38Cl2F3N5O8/c35-18-11-19(36)13-20(12-18)44(25-3-1-2-4-26(25)47)34(50)33-32(51-16-28(48)42-7-5-21(46)6-8-42)30(31(49)27(15-45)52-33)43-14-24(40-41-43)17-9-22(37)29(39)23(38)10-17/h9-14,21,25-27,30-33,45-47,49H,1-8,15-16H2/t25-,26-,27?,30?,31?,32?,33?/m0/s1
• InChIKey: AIPSFNXDKYGWQN-PMORQYAASA-N
• XLogP: 3.04
• TPSA: 170.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.60
LogP ≤ 5	3.04
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-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethoxy]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide?

The IUPAC name of N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethoxy]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide (CID 165382657) is N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethoxy]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide.

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

The canonical SMILES for N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethoxy]-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)N1CCC(O)CC1.

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

The InChIKey is AIPSFNXDKYGWQN-PMORQYAASA-N. The full InChI is InChI=1S/C34H38Cl2F3N5O8/c35-18-11-19(36)13-20(12-18)44(25-3-1-2-4-26(25)47)34(50)33-32(51-16-28(48)42-7-5-21(46)6-8-42)30(31(49)27(15-45)52-33)43-14-24(40-41-43)17-9-22(37)29(39)23(38)10-17/h9-14,21,25-27,30-33,45-47,49H,1-8,15-16H2/t25-,26-,27?,30?,31?,32?,33?/m0/s1.

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

N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethoxy]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide has a molecular weight of 772.60 g/mol, XLogP of 3.04, 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-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethoxy]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide is sourced from PubChem (CID 165382657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).