N-[(3,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide

C25H29Cl2FN4O2S — CID 11685271

IUPACN-[(3,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
SMILESCSCCC1NC2(CCN(C(=O)NCc3ccc(Cl)c(Cl)c3)CC2)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C25H29Cl2FN4O2S/c1-35-13-8-22-23(33)32(16-17-2-5-19(28)6-3-17)25(30-22)9-11-31(12-10-25)24(34)29-15-18-4-7-20(26)21(27)14-18/h2-7,14,22,30H,8-13,15-16H2,1H3,(H,29,34)
InChIKeyQJBZFSJDAATYJD-UHFFFAOYSA-N
MW539.50 g/mol
LogP4.89
Rot. Bonds7

About N-[(3,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide

N-[(3,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide (PubChem CID 11685271) has the molecular formula C25H29Cl2FN4O2S and a molecular weight of 539.50 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
PubChem CID11685271
Molecular FormulaC25H29Cl2FN4O2S
Molecular Weight539.50 g/mol
Exact Mass538.14
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
SMILESCSCCC1NC2(CCN(C(=O)NCc3ccc(Cl)c(Cl)c3)CC2)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C25H29Cl2FN4O2S/c1-35-13-8-22-23(33)32(16-17-2-5-19(28)6-3-17)25(30-22)9-11-31(12-10-25)24(34)29-15-18-4-7-20(26)21(27)14-18/h2-7,14,22,30H,8-13,15-16H2,1H3,(H,29,34)
InChIKeyQJBZFSJDAATYJD-UHFFFAOYSA-N
XLogP4.89
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.50
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide 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 N-[(3,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide (CID 11685271) is N-[(3,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide is CSCCC1NC2(CCN(C(=O)NCc3ccc(Cl)c(Cl)c3)CC2)N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide?
The InChIKey is QJBZFSJDAATYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2FN4O2S/c1-35-13-8-22-23(33)32(16-17-2-5-19(28)6-3-17)25(30-22)9-11-31(12-10-25)24(34)29-15-18-4-7-20(26)21(27)14-18/h2-7,14,22,30H,8-13,15-16H2,1H3,(H,29,34).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide has a molecular weight of 539.50 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 11685271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).