N-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide

C24H29F3N6O3 — CID 118473910

About N-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide

N-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide (PubChem CID 118473910) has the molecular formula C24H29F3N6O3 and a molecular weight of 506.53 g/mol. Its IUPAC name is N-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide
• PubChem CID: 118473910
• Molecular Formula: C24H29F3N6O3
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.23
• IUPAC Name: N-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide
• SMILES: O=C(CN1CCN(c2nncc(-c3ccc(C(F)(F)F)cc3)n2)CC1)NC1CC2COCC(C1)C2O
• InChI: InChI=1S/C24H29F3N6O3/c25-24(26,27)18-3-1-15(2-4-18)20-11-28-31-23(30-20)33-7-5-32(6-8-33)12-21(34)29-19-9-16-13-36-14-17(10-19)22(16)35/h1-4,11,16-17,19,22,35H,5-10,12-14H2,(H,29,34)
• InChIKey: DOCYJSQRHDZWNO-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 103.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide?

The IUPAC name of N-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide (CID 118473910) is N-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide.

What is the SMILES notation for N-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide?

The canonical SMILES for N-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide is O=C(CN1CCN(c2nncc(-c3ccc(C(F)(F)F)cc3)n2)CC1)NC1CC2COCC(C1)C2O.

What is the InChIKey of N-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide?

The InChIKey is DOCYJSQRHDZWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O3/c25-24(26,27)18-3-1-15(2-4-18)20-11-28-31-23(30-20)33-7-5-32(6-8-33)12-21(34)29-19-9-16-13-36-14-17(10-19)22(16)35/h1-4,11,16-17,19,22,35H,5-10,12-14H2,(H,29,34).

What are the key properties of N-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide?

N-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide has a molecular weight of 506.53 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide is sourced from PubChem (CID 118473910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).