2-methyl-N-[(1S)-3-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]propanamide

C29H36F3N3O3 — CID 59998852

About 2-methyl-N-[(1S)-3-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]propanamide

2-methyl-N-[(1S)-3-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]propanamide (PubChem CID 59998852) has the molecular formula C29H36F3N3O3 and a molecular weight of 531.62 g/mol. Its IUPAC name is 2-methyl-N-[(1S)-3-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]propanamide.

Molecular Properties

• Compound Name: 2-methyl-N-[(1S)-3-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]propanamide
• PubChem CID: 59998852
• Molecular Formula: C29H36F3N3O3
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.27
• IUPAC Name: 2-methyl-N-[(1S)-3-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]propanamide
• SMILES: CC(C)C(=O)N[C@@H](CCN1CCC2(CC1)CCN(Cc1ccc(OC(F)(F)F)cc1)C2=O)c1ccccc1
• InChI: InChI=1S/C29H36F3N3O3/c1-21(2)26(36)33-25(23-6-4-3-5-7-23)12-16-34-17-13-28(14-18-34)15-19-35(27(28)37)20-22-8-10-24(11-9-22)38-29(30,31)32/h3-11,21,25H,12-20H2,1-2H3,(H,33,36)/t25-/m0/s1
• InChIKey: FIANTAGUDYNBNL-VWLOTQADSA-N
• XLogP: 5.30
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1S)-3-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]propanamide?

The IUPAC name of 2-methyl-N-[(1S)-3-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]propanamide (CID 59998852) is 2-methyl-N-[(1S)-3-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]propanamide.

What is the SMILES notation for 2-methyl-N-[(1S)-3-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]propanamide?

The canonical SMILES for 2-methyl-N-[(1S)-3-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]propanamide is CC(C)C(=O)N[C@@H](CCN1CCC2(CC1)CCN(Cc1ccc(OC(F)(F)F)cc1)C2=O)c1ccccc1.

What is the InChIKey of 2-methyl-N-[(1S)-3-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]propanamide?

The InChIKey is FIANTAGUDYNBNL-VWLOTQADSA-N. The full InChI is InChI=1S/C29H36F3N3O3/c1-21(2)26(36)33-25(23-6-4-3-5-7-23)12-16-34-17-13-28(14-18-34)15-19-35(27(28)37)20-22-8-10-24(11-9-22)38-29(30,31)32/h3-11,21,25H,12-20H2,1-2H3,(H,33,36)/t25-/m0/s1.

What are the key properties of 2-methyl-N-[(1S)-3-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]propanamide?

2-methyl-N-[(1S)-3-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]propanamide has a molecular weight of 531.62 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[(1S)-3-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]propanamide is sourced from PubChem (CID 59998852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).