N-[1-[1-(5-benzyl-1,3-dioxol-4-yl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethoxy)-1,2-benzoxazol-3-yl]amino]acetamide

C29H31F3N4O5 — CID 67479089

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

N-[1-[1-(5-benzyl-1,3-dioxol-4-yl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethoxy)-1,2-benzoxazol-3-yl]amino]acetamide (PubChem CID 67479089) has the molecular formula C29H31F3N4O5 and a molecular weight of 572.58 g/mol. Its IUPAC name is N-[1-[1-(5-benzyl-1,3-dioxol-4-yl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethoxy)-1,2-benzoxazol-3-yl]amino]acetamide.

Molecular Properties

• Compound Name: N-[1-[1-(5-benzyl-1,3-dioxol-4-yl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethoxy)-1,2-benzoxazol-3-yl]amino]acetamide
• PubChem CID: 67479089
• Molecular Formula: C29H31F3N4O5
• Molecular Weight: 572.58 g/mol
• Exact Mass: 572.22
• IUPAC Name: N-[1-[1-(5-benzyl-1,3-dioxol-4-yl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethoxy)-1,2-benzoxazol-3-yl]amino]acetamide
• SMILES: O=C(CNc1noc2ccc(OC(F)(F)F)cc12)NC1CN(C2(C3=C(Cc4ccccc4)OCO3)CCCCC2)C1
• InChI: InChI=1S/C29H31F3N4O5/c30-29(31,32)40-21-9-10-23-22(14-21)27(35-41-23)33-15-25(37)34-20-16-36(17-20)28(11-5-2-6-12-28)26-24(38-18-39-26)13-19-7-3-1-4-8-19/h1,3-4,7-10,14,20H,2,5-6,11-13,15-18H2,(H,33,35)(H,34,37)
• InChIKey: JDNFQPGPCCXNIV-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 98.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.58
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(trifluoromethoxy)-1,2-benzoxazol-3-yl]amino]acetamide?

The IUPAC name of N-[1-[1-(5-benzyl-1,3-dioxol-4-yl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethoxy)-1,2-benzoxazol-3-yl]amino]acetamide (CID 67479089) is N-[1-[1-(5-benzyl-1,3-dioxol-4-yl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethoxy)-1,2-benzoxazol-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-(trifluoromethoxy)-1,2-benzoxazol-3-yl]amino]acetamide?

The canonical SMILES for N-[1-[1-(5-benzyl-1,3-dioxol-4-yl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethoxy)-1,2-benzoxazol-3-yl]amino]acetamide is O=C(CNc1noc2ccc(OC(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-(trifluoromethoxy)-1,2-benzoxazol-3-yl]amino]acetamide?

The InChIKey is JDNFQPGPCCXNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4O5/c30-29(31,32)40-21-9-10-23-22(14-21)27(35-41-23)33-15-25(37)34-20-16-36(17-20)28(11-5-2-6-12-28)26-24(38-18-39-26)13-19-7-3-1-4-8-19/h1,3-4,7-10,14,20H,2,5-6,11-13,15-18H2,(H,33,35)(H,34,37).

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

N-[1-[1-(5-benzyl-1,3-dioxol-4-yl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethoxy)-1,2-benzoxazol-3-yl]amino]acetamide has a molecular weight of 572.58 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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-(trifluoromethoxy)-1,2-benzoxazol-3-yl]amino]acetamide is sourced from PubChem (CID 67479089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).