N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-8-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine

C23H32F2N6O2 — CID 175679931

About N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-8-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine

N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-8-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine (PubChem CID 175679931) has the molecular formula C23H32F2N6O2 and a molecular weight of 462.55 g/mol. Its IUPAC name is N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-8-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine.

Molecular Properties

• Compound Name: N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-8-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine
• PubChem CID: 175679931
• Molecular Formula: C23H32F2N6O2
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.26
• IUPAC Name: N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-8-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine
• SMILES: CC(C)COc1ccc(CN(Cc2ccn(C(F)F)n2)C2=NC3(CCN(C)CC3)ON2)cc1
• InChI: InChI=1S/C23H32F2N6O2/c1-17(2)16-32-20-6-4-18(5-7-20)14-30(15-19-8-11-31(27-19)21(24)25)22-26-23(33-28-22)9-12-29(3)13-10-23/h4-8,11,17,21H,9-10,12-16H2,1-3H3,(H,26,28)
• InChIKey: CGDQJYORSQRTRS-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 67.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-8-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine?

The IUPAC name of N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-8-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine (CID 175679931) is N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-8-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine.

What is the SMILES notation for N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-8-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine?

The canonical SMILES for N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-8-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine is CC(C)COc1ccc(CN(Cc2ccn(C(F)F)n2)C2=NC3(CCN(C)CC3)ON2)cc1.

What is the InChIKey of N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-8-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine?

The InChIKey is CGDQJYORSQRTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F2N6O2/c1-17(2)16-32-20-6-4-18(5-7-20)14-30(15-19-8-11-31(27-19)21(24)25)22-26-23(33-28-22)9-12-29(3)13-10-23/h4-8,11,17,21H,9-10,12-16H2,1-3H3,(H,26,28).

What are the key properties of N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-8-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine?

N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-8-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine has a molecular weight of 462.55 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-8-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine is sourced from PubChem (CID 175679931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).