N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide

C26H33F2N5O2 — CID 11720036

About N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide

N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 11720036) has the molecular formula C26H33F2N5O2 and a molecular weight of 485.58 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide
• PubChem CID: 11720036
• Molecular Formula: C26H33F2N5O2
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.26
• IUPAC Name: N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide
• SMILES: CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNCc1cc(CC(C)(C)C)ccc1-n1cncn1
• InChI: InChI=1S/C26H33F2N5O2/c1-17(34)32-23(10-19-8-21(27)11-22(28)9-19)25(35)14-29-13-20-7-18(12-26(2,3)4)5-6-24(20)33-16-30-15-31-33/h5-9,11,15-16,23,25,29,35H,10,12-14H2,1-4H3,(H,32,34)
• InChIKey: VHRCJLIIFSKPGR-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 92.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide?

The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide (CID 11720036) is N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide.

What is the SMILES notation for N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide?

The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide is CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNCc1cc(CC(C)(C)C)ccc1-n1cncn1.

What is the InChIKey of N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide?

The InChIKey is VHRCJLIIFSKPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N5O2/c1-17(34)32-23(10-19-8-21(27)11-22(28)9-19)25(35)14-29-13-20-7-18(12-26(2,3)4)5-6-24(20)33-16-30-15-31-33/h5-9,11,15-16,23,25,29,35H,10,12-14H2,1-4H3,(H,32,34).

What are the key properties of N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide?

N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 485.58 g/mol, XLogP of 3.33, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 11720036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).