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

C30H31F3N8O4 — CID 142904924

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

N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[8-benzyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]decan-1-yl]methyl]benzamide (PubChem CID 142904924) has the molecular formula C30H31F3N8O4 and a molecular weight of 624.62 g/mol. Its IUPAC name is N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[8-benzyl-2,4-dioxo-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-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]decan-1-yl]methyl]benzamide
• PubChem CID: 142904924
• Molecular Formula: C30H31F3N8O4
• Molecular Weight: 624.62 g/mol
• Exact Mass: 624.24
• IUPAC Name: N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[8-benzyl-2,4-dioxo-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)C(=O)C23CCN(Cc2ccccc2)CC3)cc1
• InChI: InChI=1S/C30H31F3N8O4/c31-30(32,33)45-24-12-10-23(11-13-24)41-26(43)29(14-16-39(17-15-29)18-20-4-2-1-3-5-20)40(28(41)44)19-21-6-8-22(9-7-21)25(42)36-27(37-34)38-35/h1-13H,14-19,34-35H2,(H2,36,37,38,42)
• InChIKey: VIMKPBFBVSWPTH-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 158.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.62
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'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-2,4-dioxo-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-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]decan-1-yl]methyl]benzamide (CID 142904924) is N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[8-benzyl-2,4-dioxo-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-2,4-dioxo-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-2,4-dioxo-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)C(=O)C23CCN(Cc2ccccc2)CC3)cc1.

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

The InChIKey is VIMKPBFBVSWPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N8O4/c31-30(32,33)45-24-12-10-23(11-13-24)41-26(43)29(14-16-39(17-15-29)18-20-4-2-1-3-5-20)40(28(41)44)19-21-6-8-22(9-7-21)25(42)36-27(37-34)38-35/h1-13H,14-19,34-35H2,(H2,36,37,38,42).

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

N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[8-benzyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]decan-1-yl]methyl]benzamide has a molecular weight of 624.62 g/mol, XLogP of 3.01, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[8-benzyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]decan-1-yl]methyl]benzamide is sourced from PubChem (CID 142904924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).