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-methylphenyl)benzamide

C30H30F2N4O4S — CID 44572454

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-methylphenyl)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-methylphenyl)benzamide (PubChem CID 44572454) has the molecular formula C30H30F2N4O4S and a molecular weight of 580.66 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-methylphenyl)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-methylphenyl)benzamide
• PubChem CID: 44572454
• Molecular Formula: C30H30F2N4O4S
• Molecular Weight: 580.66 g/mol
• Exact Mass: 580.20
• 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-methylphenyl)benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(C3OCC(S[C@H](C)[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CO3)cc2)cc1
• InChI: InChI=1S/C30H30F2N4O4S/c1-19-3-10-24(11-4-19)35-28(37)21-5-7-22(8-6-21)29-39-14-25(15-40-29)41-20(2)30(38,16-36-18-33-17-34-36)26-12-9-23(31)13-27(26)32/h3-13,17-18,20,25,29,38H,14-16H2,1-2H3,(H,35,37)/t20-,25?,29?,30-/m1/s1
• InChIKey: ROYSKFXIQQQAIZ-JCWYOLGFSA-N
• XLogP: 5.24
• TPSA: 98.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.66
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-methylphenyl)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-methylphenyl)benzamide (CID 44572454) 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-methylphenyl)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-methylphenyl)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-methylphenyl)benzamide is Cc1ccc(NC(=O)c2ccc(C3OCC(S[C@H](C)[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CO3)cc2)cc1.

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-methylphenyl)benzamide?

The InChIKey is ROYSKFXIQQQAIZ-JCWYOLGFSA-N. The full InChI is InChI=1S/C30H30F2N4O4S/c1-19-3-10-24(11-4-19)35-28(37)21-5-7-22(8-6-21)29-39-14-25(15-40-29)41-20(2)30(38,16-36-18-33-17-34-36)26-12-9-23(31)13-27(26)32/h3-13,17-18,20,25,29,38H,14-16H2,1-2H3,(H,35,37)/t20-,25?,29?,30-/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-methylphenyl)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-methylphenyl)benzamide has a molecular weight of 580.66 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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-methylphenyl)benzamide is sourced from PubChem (CID 44572454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).