N-[1-[1-(5-benzyl-1,3-dioxol-4-yl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide

C29H32F3N5O3 — CID 67478842

About N-[1-[1-(5-benzyl-1,3-dioxol-4-yl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide

N-[1-[1-(5-benzyl-1,3-dioxol-4-yl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide (PubChem CID 67478842) has the molecular formula C29H32F3N5O3 and a molecular weight of 555.60 g/mol. Its IUPAC name is N-[1-[1-(5-benzyl-1,3-dioxol-4-yl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide.

Molecular Properties

• Compound Name: N-[1-[1-(5-benzyl-1,3-dioxol-4-yl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide
• PubChem CID: 67478842
• Molecular Formula: C29H32F3N5O3
• Molecular Weight: 555.60 g/mol
• Exact Mass: 555.25
• IUPAC Name: N-[1-[1-(5-benzyl-1,3-dioxol-4-yl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide
• SMILES: O=C(CNc1n[nH]c2ccc(C(F)(F)F)cc12)NC1CN(C2(C3=C(Cc4ccccc4)OCO3)CCCCC2)C1
• InChI: InChI=1S/C29H32F3N5O3/c30-29(31,32)20-9-10-23-22(14-20)27(36-35-23)33-15-25(38)34-21-16-37(17-21)28(11-5-2-6-12-28)26-24(39-18-40-26)13-19-7-3-1-4-8-19/h1,3-4,7-10,14,21H,2,5-6,11-13,15-18H2,(H,34,38)(H2,33,35,36)
• InChIKey: JYSBFGMOAIGWSV-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 91.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.60
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(5-benzyl-1,3-dioxol-4-yl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide?

The IUPAC name of N-[1-[1-(5-benzyl-1,3-dioxol-4-yl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide (CID 67478842) is N-[1-[1-(5-benzyl-1,3-dioxol-4-yl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide.

What is the SMILES notation for N-[1-[1-(5-benzyl-1,3-dioxol-4-yl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide?

The canonical SMILES for N-[1-[1-(5-benzyl-1,3-dioxol-4-yl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide is O=C(CNc1n[nH]c2ccc(C(F)(F)F)cc12)NC1CN(C2(C3=C(Cc4ccccc4)OCO3)CCCCC2)C1.

What is the InChIKey of N-[1-[1-(5-benzyl-1,3-dioxol-4-yl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide?

The InChIKey is JYSBFGMOAIGWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O3/c30-29(31,32)20-9-10-23-22(14-20)27(36-35-23)33-15-25(38)34-21-16-37(17-21)28(11-5-2-6-12-28)26-24(39-18-40-26)13-19-7-3-1-4-8-19/h1,3-4,7-10,14,21H,2,5-6,11-13,15-18H2,(H,34,38)(H2,33,35,36).

What are the key properties of N-[1-[1-(5-benzyl-1,3-dioxol-4-yl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide?

N-[1-[1-(5-benzyl-1,3-dioxol-4-yl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide has a molecular weight of 555.60 g/mol, XLogP of 4.96, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-(5-benzyl-1,3-dioxol-4-yl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide is sourced from PubChem (CID 67478842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).