4-[5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]-N-(4-nitrophenyl)benzamide

C29H27F2N5O6S — CID 59098220

About 4-[5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]-N-(4-nitrophenyl)benzamide

4-[5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]-N-(4-nitrophenyl)benzamide (PubChem CID 59098220) has the molecular formula C29H27F2N5O6S and a molecular weight of 611.63 g/mol. Its IUPAC name is 4-[5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]-N-(4-nitrophenyl)benzamide.

Molecular Properties

• Compound Name: 4-[5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]-N-(4-nitrophenyl)benzamide
• PubChem CID: 59098220
• Molecular Formula: C29H27F2N5O6S
• Molecular Weight: 611.63 g/mol
• Exact Mass: 611.17
• IUPAC Name: 4-[5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]-N-(4-nitrophenyl)benzamide
• SMILES: C[C@@H](SC1COC(c2ccc(C(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C29H27F2N5O6S/c1-18(29(38,15-35-17-32-16-33-35)25-11-6-21(30)12-26(25)31)43-24-13-41-28(42-14-24)20-4-2-19(3-5-20)27(37)34-22-7-9-23(10-8-22)36(39)40/h2-12,16-18,24,28,38H,13-15H2,1H3,(H,34,37)/t18-,24?,28?,29-/m1/s1
• InChIKey: QHAXQMXTLCIYRQ-KEVQNJKISA-N
• XLogP: 4.84
• TPSA: 141.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.63
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]-N-(4-nitrophenyl)benzamide?

The IUPAC name of 4-[5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]-N-(4-nitrophenyl)benzamide (CID 59098220) is 4-[5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]-N-(4-nitrophenyl)benzamide.

What is the SMILES notation for 4-[5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]-N-(4-nitrophenyl)benzamide?

The canonical SMILES for 4-[5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]-N-(4-nitrophenyl)benzamide is C[C@@H](SC1COC(c2ccc(C(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of 4-[5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]-N-(4-nitrophenyl)benzamide?

The InChIKey is QHAXQMXTLCIYRQ-KEVQNJKISA-N. The full InChI is InChI=1S/C29H27F2N5O6S/c1-18(29(38,15-35-17-32-16-33-35)25-11-6-21(30)12-26(25)31)43-24-13-41-28(42-14-24)20-4-2-19(3-5-20)27(37)34-22-7-9-23(10-8-22)36(39)40/h2-12,16-18,24,28,38H,13-15H2,1H3,(H,34,37)/t18-,24?,28?,29-/m1/s1.

What are the key properties of 4-[5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]-N-(4-nitrophenyl)benzamide?

4-[5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]-N-(4-nitrophenyl)benzamide has a molecular weight of 611.63 g/mol, XLogP of 4.84, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]-N-(4-nitrophenyl)benzamide is sourced from PubChem (CID 59098220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).