N-(4-cyano-2-fluorophenyl)-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]benzamide

C30H26F3N5O4S — CID 44572460

About N-(4-cyano-2-fluorophenyl)-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]benzamide

N-(4-cyano-2-fluorophenyl)-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]benzamide (PubChem CID 44572460) has the molecular formula C30H26F3N5O4S and a molecular weight of 609.63 g/mol. Its IUPAC name is N-(4-cyano-2-fluorophenyl)-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]benzamide.

Molecular Properties

• Compound Name: N-(4-cyano-2-fluorophenyl)-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]benzamide
• PubChem CID: 44572460
• Molecular Formula: C30H26F3N5O4S
• Molecular Weight: 609.63 g/mol
• Exact Mass: 609.17
• IUPAC Name: N-(4-cyano-2-fluorophenyl)-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]benzamide
• SMILES: C[C@@H](SC1COC(c2ccc(C(=O)Nc3ccc(C#N)cc3F)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C30H26F3N5O4S/c1-18(30(40,15-38-17-35-16-36-38)24-8-7-22(31)11-25(24)32)43-23-13-41-29(42-14-23)21-5-3-20(4-6-21)28(39)37-27-9-2-19(12-34)10-26(27)33/h2-11,16-18,23,29,40H,13-15H2,1H3,(H,37,39)/t18-,23?,29?,30-/m1/s1
• InChIKey: CDUVRZSCKHCOTG-OPTOBVFHSA-N
• XLogP: 4.94
• TPSA: 122.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.63
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-2-fluorophenyl)-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]benzamide?

The IUPAC name of N-(4-cyano-2-fluorophenyl)-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]benzamide (CID 44572460) is N-(4-cyano-2-fluorophenyl)-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]benzamide.

What is the SMILES notation for N-(4-cyano-2-fluorophenyl)-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]benzamide?

The canonical SMILES for N-(4-cyano-2-fluorophenyl)-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]benzamide is C[C@@H](SC1COC(c2ccc(C(=O)Nc3ccc(C#N)cc3F)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of N-(4-cyano-2-fluorophenyl)-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]benzamide?

The InChIKey is CDUVRZSCKHCOTG-OPTOBVFHSA-N. The full InChI is InChI=1S/C30H26F3N5O4S/c1-18(30(40,15-38-17-35-16-36-38)24-8-7-22(31)11-25(24)32)43-23-13-41-29(42-14-23)21-5-3-20(4-6-21)28(39)37-27-9-2-19(12-34)10-26(27)33/h2-11,16-18,23,29,40H,13-15H2,1H3,(H,37,39)/t18-,23?,29?,30-/m1/s1.

What are the key properties of N-(4-cyano-2-fluorophenyl)-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]benzamide?

N-(4-cyano-2-fluorophenyl)-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]benzamide has a molecular weight of 609.63 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-cyano-2-fluorophenyl)-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]benzamide is sourced from PubChem (CID 44572460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).