N-[(4-cyanophenyl)methyl]-2-[7-[2-[4-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide

C25H27F3N4O2 — CID 24998866

About N-[(4-cyanophenyl)methyl]-2-[7-[2-[4-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide

N-[(4-cyanophenyl)methyl]-2-[7-[2-[4-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide (PubChem CID 24998866) has the molecular formula C25H27F3N4O2 and a molecular weight of 472.51 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-2-[7-[2-[4-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(4-cyanophenyl)methyl]-2-[7-[2-[4-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
• PubChem CID: 24998866
• Molecular Formula: C25H27F3N4O2
• Molecular Weight: 472.51 g/mol
• Exact Mass: 472.21
• IUPAC Name: N-[(4-cyanophenyl)methyl]-2-[7-[2-[4-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
• SMILES: N#Cc1ccc(CNC(=O)CN2CC3CN(CCc4ccc(C(F)(F)F)cc4)CC(C2)O3)cc1
• InChI: InChI=1S/C25H27F3N4O2/c26-25(27,28)21-7-5-18(6-8-21)9-10-31-13-22-15-32(16-23(14-31)34-22)17-24(33)30-12-20-3-1-19(11-29)2-4-20/h1-8,22-23H,9-10,12-17H2,(H,30,33)
• InChIKey: BOMRWZGWWUXQSD-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 68.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.51
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-2-[7-[2-[4-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide?

The IUPAC name of N-[(4-cyanophenyl)methyl]-2-[7-[2-[4-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide (CID 24998866) is N-[(4-cyanophenyl)methyl]-2-[7-[2-[4-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide.

What is the SMILES notation for N-[(4-cyanophenyl)methyl]-2-[7-[2-[4-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide?

The canonical SMILES for N-[(4-cyanophenyl)methyl]-2-[7-[2-[4-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide is N#Cc1ccc(CNC(=O)CN2CC3CN(CCc4ccc(C(F)(F)F)cc4)CC(C2)O3)cc1.

What is the InChIKey of N-[(4-cyanophenyl)methyl]-2-[7-[2-[4-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide?

The InChIKey is BOMRWZGWWUXQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O2/c26-25(27,28)21-7-5-18(6-8-21)9-10-31-13-22-15-32(16-23(14-31)34-22)17-24(33)30-12-20-3-1-19(11-29)2-4-20/h1-8,22-23H,9-10,12-17H2,(H,30,33).

What are the key properties of N-[(4-cyanophenyl)methyl]-2-[7-[2-[4-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide?

N-[(4-cyanophenyl)methyl]-2-[7-[2-[4-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide has a molecular weight of 472.51 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-cyanophenyl)methyl]-2-[7-[2-[4-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide is sourced from PubChem (CID 24998866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).