N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[8-benzyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]decan-1-yl]methyl]benzamide

C30H33F3N8O3 — CID 142904857

About N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[8-benzyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]decan-1-yl]methyl]benzamide

N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[8-benzyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]decan-1-yl]methyl]benzamide (PubChem CID 142904857) has the molecular formula C30H33F3N8O3 and a molecular weight of 610.64 g/mol. Its IUPAC name is N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[8-benzyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]decan-1-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[8-benzyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]decan-1-yl]methyl]benzamide
• PubChem CID: 142904857
• Molecular Formula: C30H33F3N8O3
• Molecular Weight: 610.64 g/mol
• Exact Mass: 610.26
• IUPAC Name: N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[8-benzyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]decan-1-yl]methyl]benzamide
• SMILES: N/N=C(\NN)NC(=O)c1ccc(CN2C(=O)N(c3ccc(OC(F)(F)F)cc3)CC23CCN(Cc2ccccc2)CC3)cc1
• InChI: InChI=1S/C30H33F3N8O3/c31-30(32,33)44-25-12-10-24(11-13-25)40-20-29(14-16-39(17-15-29)18-21-4-2-1-3-5-21)41(28(40)43)19-22-6-8-23(9-7-22)26(42)36-27(37-34)38-35/h1-13H,14-20,34-35H2,(H2,36,37,38,42)
• InChIKey: SLSXSOZQEGBSSI-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 141.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.64
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[8-benzyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]decan-1-yl]methyl]benzamide?

The IUPAC name of N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[8-benzyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]decan-1-yl]methyl]benzamide (CID 142904857) is N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[8-benzyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]decan-1-yl]methyl]benzamide.

What is the SMILES notation for N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[8-benzyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]decan-1-yl]methyl]benzamide?

The canonical SMILES for N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[8-benzyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]decan-1-yl]methyl]benzamide is N/N=C(\NN)NC(=O)c1ccc(CN2C(=O)N(c3ccc(OC(F)(F)F)cc3)CC23CCN(Cc2ccccc2)CC3)cc1.

What is the InChIKey of N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[8-benzyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]decan-1-yl]methyl]benzamide?

The InChIKey is SLSXSOZQEGBSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N8O3/c31-30(32,33)44-25-12-10-24(11-13-25)40-20-29(14-16-39(17-15-29)18-21-4-2-1-3-5-21)41(28(40)43)19-22-6-8-23(9-7-22)26(42)36-27(37-34)38-35/h1-13H,14-20,34-35H2,(H2,36,37,38,42).

What are the key properties of N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[8-benzyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]decan-1-yl]methyl]benzamide?

N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[8-benzyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]decan-1-yl]methyl]benzamide has a molecular weight of 610.64 g/mol, XLogP of 3.48, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[8-benzyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]decan-1-yl]methyl]benzamide is sourced from PubChem (CID 142904857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).