8-[(3S)-4-imino-7-methyl-6-oxo-3-phenyloctyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-3-one

C31H38F3N3O3 — CID 162580572

IUPAC8-[(3S)-4-imino-7-methyl-6-oxo-3-phenyloctyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-3-one
SMILES[H]/N=C(\CC(=O)C(C)C)[C@@H](CCN1CCC2(CC1)CC(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2)c1ccccc1
InChIInChI=1S/C31H38F3N3O3/c1-22(2)28(38)18-27(35)26(24-6-4-3-5-7-24)12-15-36-16-13-30(14-17-36)19-29(39)37(21-30)20-23-8-10-25(11-9-23)40-31(32,33)34/h3-11,22,26,35H,12-21H2,1-2H3/b35-27+/t26-/m0/s1
InChIKeyBVEMRVIABMOJAT-KEOYXZQJSA-N
MW557.66 g/mol
LogP6.21
Rot. Bonds11

About 8-[(3S)-4-imino-7-methyl-6-oxo-3-phenyloctyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-3-one

8-[(3S)-4-imino-7-methyl-6-oxo-3-phenyloctyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-3-one (PubChem CID 162580572) has the molecular formula C31H38F3N3O3 and a molecular weight of 557.66 g/mol. Its IUPAC name is 8-[(3S)-4-imino-7-methyl-6-oxo-3-phenyloctyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-[(3S)-4-imino-7-methyl-6-oxo-3-phenyloctyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-3-one
PubChem CID162580572
Molecular FormulaC31H38F3N3O3
Molecular Weight557.66 g/mol
Exact Mass557.29
IUPAC Name8-[(3S)-4-imino-7-methyl-6-oxo-3-phenyloctyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-3-one
SMILES[H]/N=C(\CC(=O)C(C)C)[C@@H](CCN1CCC2(CC1)CC(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2)c1ccccc1
InChIInChI=1S/C31H38F3N3O3/c1-22(2)28(38)18-27(35)26(24-6-4-3-5-7-24)12-15-36-16-13-30(14-17-36)19-29(39)37(21-30)20-23-8-10-25(11-9-23)40-31(32,33)34/h3-11,22,26,35H,12-21H2,1-2H3/b35-27+/t26-/m0/s1
InChIKeyBVEMRVIABMOJAT-KEOYXZQJSA-N
XLogP6.21
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.66
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(3S)-4-imino-7-methyl-6-oxo-3-phenyloctyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 8-[(3S)-4-imino-7-methyl-6-oxo-3-phenyloctyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-3-one (CID 162580572) is 8-[(3S)-4-imino-7-methyl-6-oxo-3-phenyloctyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-[(3S)-4-imino-7-methyl-6-oxo-3-phenyloctyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-[(3S)-4-imino-7-methyl-6-oxo-3-phenyloctyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-3-one is [H]/N=C(\CC(=O)C(C)C)[C@@H](CCN1CCC2(CC1)CC(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2)c1ccccc1.
What is the InChIKey of 8-[(3S)-4-imino-7-methyl-6-oxo-3-phenyloctyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-3-one?
The InChIKey is BVEMRVIABMOJAT-KEOYXZQJSA-N. The full InChI is InChI=1S/C31H38F3N3O3/c1-22(2)28(38)18-27(35)26(24-6-4-3-5-7-24)12-15-36-16-13-30(14-17-36)19-29(39)37(21-30)20-23-8-10-25(11-9-23)40-31(32,33)34/h3-11,22,26,35H,12-21H2,1-2H3/b35-27+/t26-/m0/s1.
What are the key properties of 8-[(3S)-4-imino-7-methyl-6-oxo-3-phenyloctyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-3-one?
8-[(3S)-4-imino-7-methyl-6-oxo-3-phenyloctyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-3-one has a molecular weight of 557.66 g/mol, XLogP of 6.21, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3S)-4-imino-7-methyl-6-oxo-3-phenyloctyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 162580572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).