8-[(1S,2S)-2-phenylcyclohexyl]-1-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one

C22H28F3N3O — CID 58820545

IUPAC8-[(1S,2S)-2-phenylcyclohexyl]-1-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one
SMILESO=C1N=CN(CCC(F)(F)F)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIInChI=1S/C22H28F3N3O/c23-22(24,25)12-15-28-16-26-20(29)21(28)10-13-27(14-11-21)19-9-5-4-8-18(19)17-6-2-1-3-7-17/h1-3,6-7,16,18-19H,4-5,8-15H2/t18-,19-/m0/s1
InChIKeyQIKQUIXSZFKMLQ-OALUTQOASA-N
MW407.48 g/mol
LogP4.37
Rot. Bonds4

About 8-[(1S,2S)-2-phenylcyclohexyl]-1-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one

8-[(1S,2S)-2-phenylcyclohexyl]-1-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one (PubChem CID 58820545) has the molecular formula C22H28F3N3O and a molecular weight of 407.48 g/mol. Its IUPAC name is 8-[(1S,2S)-2-phenylcyclohexyl]-1-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one.

Molecular Properties

Compound Name8-[(1S,2S)-2-phenylcyclohexyl]-1-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one
PubChem CID58820545
Molecular FormulaC22H28F3N3O
Molecular Weight407.48 g/mol
Exact Mass407.22
IUPAC Name8-[(1S,2S)-2-phenylcyclohexyl]-1-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one
SMILESO=C1N=CN(CCC(F)(F)F)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIInChI=1S/C22H28F3N3O/c23-22(24,25)12-15-28-16-26-20(29)21(28)10-13-27(14-11-21)19-9-5-4-8-18(19)17-6-2-1-3-7-17/h1-3,6-7,16,18-19H,4-5,8-15H2/t18-,19-/m0/s1
InChIKeyQIKQUIXSZFKMLQ-OALUTQOASA-N
XLogP4.37
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 8-[(1S,2S)-2-phenylcyclohexyl]-1-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[(1S,2S)-2-phenylcyclohexyl]-1-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one?
The IUPAC name of 8-[(1S,2S)-2-phenylcyclohexyl]-1-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one (CID 58820545) is 8-[(1S,2S)-2-phenylcyclohexyl]-1-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one.
What is the SMILES notation for 8-[(1S,2S)-2-phenylcyclohexyl]-1-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one?
The canonical SMILES for 8-[(1S,2S)-2-phenylcyclohexyl]-1-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one is O=C1N=CN(CCC(F)(F)F)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2.
What is the InChIKey of 8-[(1S,2S)-2-phenylcyclohexyl]-1-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one?
The InChIKey is QIKQUIXSZFKMLQ-OALUTQOASA-N. The full InChI is InChI=1S/C22H28F3N3O/c23-22(24,25)12-15-28-16-26-20(29)21(28)10-13-27(14-11-21)19-9-5-4-8-18(19)17-6-2-1-3-7-17/h1-3,6-7,16,18-19H,4-5,8-15H2/t18-,19-/m0/s1.
What are the key properties of 8-[(1S,2S)-2-phenylcyclohexyl]-1-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one?
8-[(1S,2S)-2-phenylcyclohexyl]-1-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one has a molecular weight of 407.48 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1S,2S)-2-phenylcyclohexyl]-1-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one is sourced from PubChem (CID 58820545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).