1,3,4-trideuterio-3-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]decan-2-one

C15H17F3N2O — CID 87638086

IUPAC1,3,4-trideuterio-3-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]decan-2-one
SMILES[2H]N1C(=O)C([2H])(c2ccc(C(F)(F)F)cc2)N([2H])C12CCCCC2
InChIInChI=1S/C15H17F3N2O/c16-15(17,18)11-6-4-10(5-7-11)12-13(21)20-14(19-12)8-2-1-3-9-14/h4-7,12,19H,1-3,8-9H2,(H,20,21)/i12D/hD2
InChIKeyBYPNHFYAFCUYKE-UZNDWSIJSA-N
MW301.33 g/mol
LogP3.13
Rot. Bonds1

About 1,3,4-trideuterio-3-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]decan-2-one

1,3,4-trideuterio-3-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]decan-2-one (PubChem CID 87638086) has the molecular formula C15H17F3N2O and a molecular weight of 301.33 g/mol. Its IUPAC name is 1,3,4-trideuterio-3-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1,3,4-trideuterio-3-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]decan-2-one
PubChem CID87638086
Molecular FormulaC15H17F3N2O
Molecular Weight301.33 g/mol
Exact Mass301.15
IUPAC Name1,3,4-trideuterio-3-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]decan-2-one
SMILES[2H]N1C(=O)C([2H])(c2ccc(C(F)(F)F)cc2)N([2H])C12CCCCC2
InChIInChI=1S/C15H17F3N2O/c16-15(17,18)11-6-4-10(5-7-11)12-13(21)20-14(19-12)8-2-1-3-9-14/h4-7,12,19H,1-3,8-9H2,(H,20,21)/i12D/hD2
InChIKeyBYPNHFYAFCUYKE-UZNDWSIJSA-N
XLogP3.13
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1,3,4-trideuterio-3-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]decan-2-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 1,3,4-trideuterio-3-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]decan-2-one?
The IUPAC name of 1,3,4-trideuterio-3-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]decan-2-one (CID 87638086) is 1,3,4-trideuterio-3-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 1,3,4-trideuterio-3-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 1,3,4-trideuterio-3-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]decan-2-one is [2H]N1C(=O)C([2H])(c2ccc(C(F)(F)F)cc2)N([2H])C12CCCCC2.
What is the InChIKey of 1,3,4-trideuterio-3-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]decan-2-one?
The InChIKey is BYPNHFYAFCUYKE-UZNDWSIJSA-N. The full InChI is InChI=1S/C15H17F3N2O/c16-15(17,18)11-6-4-10(5-7-11)12-13(21)20-14(19-12)8-2-1-3-9-14/h4-7,12,19H,1-3,8-9H2,(H,20,21)/i12D/hD2.
What are the key properties of 1,3,4-trideuterio-3-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]decan-2-one?
1,3,4-trideuterio-3-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]decan-2-one has a molecular weight of 301.33 g/mol, XLogP of 3.13, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-trideuterio-3-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 87638086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).