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

C31H32ClFN4O4S — CID 142088036

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

N-(4-chlorophenyl)-4-[5-[(2R,3R)-3-(4-ethyl-2-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]benzamide (PubChem CID 142088036) has the molecular formula C31H32ClFN4O4S and a molecular weight of 611.14 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[5-[(2R,3R)-3-(4-ethyl-2-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-4-[5-[(2R,3R)-3-(4-ethyl-2-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]benzamide
• PubChem CID: 142088036
• Molecular Formula: C31H32ClFN4O4S
• Molecular Weight: 611.14 g/mol
• Exact Mass: 610.18
• IUPAC Name: N-(4-chlorophenyl)-4-[5-[(2R,3R)-3-(4-ethyl-2-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]benzamide
• SMILES: CCc1ccc([C@@](O)(Cn2cncn2)[C@@H](C)SC2COC(c3ccc(C(=O)Nc4ccc(Cl)cc4)cc3)OC2)c(F)c1
• InChI: InChI=1S/C31H32ClFN4O4S/c1-3-21-4-13-27(28(33)14-21)31(39,17-37-19-34-18-35-37)20(2)42-26-15-40-30(41-16-26)23-7-5-22(6-8-23)29(38)36-25-11-9-24(32)10-12-25/h4-14,18-20,26,30,39H,3,15-17H2,1-2H3,(H,36,38)/t20-,26?,30?,31-/m1/s1
• InChIKey: NYTDSCVIYNGIKM-LGPYMKLJSA-N
• XLogP: 6.01
• TPSA: 98.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.14
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(4-chlorophenyl)-4-[5-[(2R,3R)-3-(4-ethyl-2-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]benzamide (CID 142088036) is N-(4-chlorophenyl)-4-[5-[(2R,3R)-3-(4-ethyl-2-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]benzamide.

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

The canonical SMILES for N-(4-chlorophenyl)-4-[5-[(2R,3R)-3-(4-ethyl-2-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]benzamide is CCc1ccc([C@@](O)(Cn2cncn2)[C@@H](C)SC2COC(c3ccc(C(=O)Nc4ccc(Cl)cc4)cc3)OC2)c(F)c1.

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

The InChIKey is NYTDSCVIYNGIKM-LGPYMKLJSA-N. The full InChI is InChI=1S/C31H32ClFN4O4S/c1-3-21-4-13-27(28(33)14-21)31(39,17-37-19-34-18-35-37)20(2)42-26-15-40-30(41-16-26)23-7-5-22(6-8-23)29(38)36-25-11-9-24(32)10-12-25/h4-14,18-20,26,30,39H,3,15-17H2,1-2H3,(H,36,38)/t20-,26?,30?,31-/m1/s1.

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

N-(4-chlorophenyl)-4-[5-[(2R,3R)-3-(4-ethyl-2-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]benzamide has a molecular weight of 611.14 g/mol, XLogP of 6.01, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-4-[5-[(2R,3R)-3-(4-ethyl-2-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]benzamide is sourced from PubChem (CID 142088036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).