N-benzyl-2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide

C32H30F6N4O3 — CID 3431759

About N-benzyl-2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide

N-benzyl-2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide (PubChem CID 3431759) has the molecular formula C32H30F6N4O3 and a molecular weight of 632.61 g/mol. Its IUPAC name is N-benzyl-2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide
• PubChem CID: 3431759
• Molecular Formula: C32H30F6N4O3
• Molecular Weight: 632.61 g/mol
• Exact Mass: 632.22
• IUPAC Name: N-benzyl-2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide
• SMILES: CN(Cc1ccccc1)C(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C1=O
• InChI: InChI=1S/C32H30F6N4O3/c1-39(19-22-8-4-2-5-9-22)27(43)20-41-21-42(26-10-6-3-7-11-26)30(29(41)45)12-14-40(15-13-30)28(44)23-16-24(31(33,34)35)18-25(17-23)32(36,37)38/h2-11,16-18H,12-15,19-21H2,1H3
• InChIKey: VUERPLPCVXEAHP-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 64.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.61
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide?

The IUPAC name of N-benzyl-2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide (CID 3431759) is N-benzyl-2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide.

What is the SMILES notation for N-benzyl-2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide?

The canonical SMILES for N-benzyl-2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide is CN(Cc1ccccc1)C(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C1=O.

What is the InChIKey of N-benzyl-2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide?

The InChIKey is VUERPLPCVXEAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F6N4O3/c1-39(19-22-8-4-2-5-9-22)27(43)20-41-21-42(26-10-6-3-7-11-26)30(29(41)45)12-14-40(15-13-30)28(44)23-16-24(31(33,34)35)18-25(17-23)32(36,37)38/h2-11,16-18H,12-15,19-21H2,1H3.

What are the key properties of N-benzyl-2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide?

N-benzyl-2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide has a molecular weight of 632.61 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide is sourced from PubChem (CID 3431759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).