N-(4-cyanophenyl)-4-[5-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]benzamide

C31H29F2N5O4 — CID 10483190

About N-(4-cyanophenyl)-4-[5-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]benzamide

N-(4-cyanophenyl)-4-[5-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]benzamide (PubChem CID 10483190) has the molecular formula C31H29F2N5O4 and a molecular weight of 573.60 g/mol. Its IUPAC name is N-(4-cyanophenyl)-4-[5-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-(4-cyanophenyl)-4-[5-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]benzamide
• PubChem CID: 10483190
• Molecular Formula: C31H29F2N5O4
• Molecular Weight: 573.60 g/mol
• Exact Mass: 573.22
• IUPAC Name: N-(4-cyanophenyl)-4-[5-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]benzamide
• SMILES: C[C@@H](CC1COC(c2ccc(C(=O)Nc3ccc(C#N)cc3)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C31H29F2N5O4/c1-20(31(40,17-38-19-35-18-36-38)27-11-8-25(32)13-28(27)33)12-22-15-41-30(42-16-22)24-6-4-23(5-7-24)29(39)37-26-9-2-21(14-34)3-10-26/h2-11,13,18-20,22,30,40H,12,15-17H2,1H3,(H,37,39)/t20-,22?,30?,31+/m0/s1
• InChIKey: WTIKJQPTDNVJMU-OFLJCWBRSA-N
• XLogP: 4.96
• TPSA: 122.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.60
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-4-[5-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]benzamide?

The IUPAC name of N-(4-cyanophenyl)-4-[5-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]benzamide (CID 10483190) is N-(4-cyanophenyl)-4-[5-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]benzamide.

What is the SMILES notation for N-(4-cyanophenyl)-4-[5-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]benzamide?

The canonical SMILES for N-(4-cyanophenyl)-4-[5-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]benzamide is C[C@@H](CC1COC(c2ccc(C(=O)Nc3ccc(C#N)cc3)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of N-(4-cyanophenyl)-4-[5-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]benzamide?

The InChIKey is WTIKJQPTDNVJMU-OFLJCWBRSA-N. The full InChI is InChI=1S/C31H29F2N5O4/c1-20(31(40,17-38-19-35-18-36-38)27-11-8-25(32)13-28(27)33)12-22-15-41-30(42-16-22)24-6-4-23(5-7-24)29(39)37-26-9-2-21(14-34)3-10-26/h2-11,13,18-20,22,30,40H,12,15-17H2,1H3,(H,37,39)/t20-,22?,30?,31+/m0/s1.

What are the key properties of N-(4-cyanophenyl)-4-[5-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]benzamide?

N-(4-cyanophenyl)-4-[5-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]benzamide has a molecular weight of 573.60 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-cyanophenyl)-4-[5-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]benzamide is sourced from PubChem (CID 10483190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).