N-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(hydroxymethyl)benzamide

C20H20F2N4O3 — CID 67867855

About N-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(hydroxymethyl)benzamide

N-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(hydroxymethyl)benzamide (PubChem CID 67867855) has the molecular formula C20H20F2N4O3 and a molecular weight of 402.40 g/mol. Its IUPAC name is N-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(hydroxymethyl)benzamide.

Molecular Properties

• Compound Name: N-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(hydroxymethyl)benzamide
• PubChem CID: 67867855
• Molecular Formula: C20H20F2N4O3
• Molecular Weight: 402.40 g/mol
• Exact Mass: 402.15
• IUPAC Name: N-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(hydroxymethyl)benzamide
• SMILES: C[C@@H](NC(=O)c1ccccc1CO)C(O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C20H20F2N4O3/c1-13(25-19(28)16-5-3-2-4-14(16)9-27)20(29,10-26-12-23-11-24-26)17-7-6-15(21)8-18(17)22/h2-8,11-13,27,29H,9-10H2,1H3,(H,25,28)/t13-,20?/m1/s1
• InChIKey: AMLKLVUCOFAENU-CRIUFTBBSA-N
• XLogP: 1.75
• TPSA: 100.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.40
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(hydroxymethyl)benzamide (CID 67867855) is N-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(hydroxymethyl)benzamide.

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

The canonical SMILES for N-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(hydroxymethyl)benzamide is C[C@@H](NC(=O)c1ccccc1CO)C(O)(Cn1cncn1)c1ccc(F)cc1F.

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

The InChIKey is AMLKLVUCOFAENU-CRIUFTBBSA-N. The full InChI is InChI=1S/C20H20F2N4O3/c1-13(25-19(28)16-5-3-2-4-14(16)9-27)20(29,10-26-12-23-11-24-26)17-7-6-15(21)8-18(17)22/h2-8,11-13,27,29H,9-10H2,1H3,(H,25,28)/t13-,20?/m1/s1.

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

N-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(hydroxymethyl)benzamide has a molecular weight of 402.40 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(hydroxymethyl)benzamide is sourced from PubChem (CID 67867855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).