1-ethyl-3-[(4-methylsulfonylphenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride

C34H42ClF3N4O5S — CID 11520481

IUPAC1-ethyl-3-[(4-methylsulfonylphenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride
SMILESCCN1C(=O)N(Cc2ccc(S(C)(=O)=O)cc2)C(=O)C12CCN(C[C@H]1CN(C(=O)C3(C(F)(F)F)CCC3)C[C@@H]1c1ccccc1)CC2.Cl
InChIInChI=1S/C34H41F3N4O5S.ClH/c1-3-41-31(44)40(20-24-10-12-27(13-11-24)47(2,45)46)30(43)33(41)16-18-38(19-17-33)21-26-22-39(23-28(26)25-8-5-4-6-9-25)29(42)32(14-7-15-32)34(35,36)37;/h4-6,8-13,26,28H,3,7,14-23H2,1-2H3;1H/t26-,28+;/m0./s1
InChIKeyQLHXSBFTNWCWDI-DMCZFVKOSA-N
MW711.25 g/mol
LogP5.11
Rot. Bonds8

About 1-ethyl-3-[(4-methylsulfonylphenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride

1-ethyl-3-[(4-methylsulfonylphenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride (PubChem CID 11520481) has the molecular formula C34H42ClF3N4O5S and a molecular weight of 711.25 g/mol. Its IUPAC name is 1-ethyl-3-[(4-methylsulfonylphenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride.

Molecular Properties

Compound Name1-ethyl-3-[(4-methylsulfonylphenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride
PubChem CID11520481
Molecular FormulaC34H42ClF3N4O5S
Molecular Weight711.25 g/mol
Exact Mass710.25
IUPAC Name1-ethyl-3-[(4-methylsulfonylphenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride
SMILESCCN1C(=O)N(Cc2ccc(S(C)(=O)=O)cc2)C(=O)C12CCN(C[C@H]1CN(C(=O)C3(C(F)(F)F)CCC3)C[C@@H]1c1ccccc1)CC2.Cl
InChIInChI=1S/C34H41F3N4O5S.ClH/c1-3-41-31(44)40(20-24-10-12-27(13-11-24)47(2,45)46)30(43)33(41)16-18-38(19-17-33)21-26-22-39(23-28(26)25-8-5-4-6-9-25)29(42)32(14-7-15-32)34(35,36)37;/h4-6,8-13,26,28H,3,7,14-23H2,1-2H3;1H/t26-,28+;/m0./s1
InChIKeyQLHXSBFTNWCWDI-DMCZFVKOSA-N
XLogP5.11
TPSA98.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.25
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-ethyl-3-[(4-methylsulfonylphenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride 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-ethyl-3-[(4-methylsulfonylphenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride?
The IUPAC name of 1-ethyl-3-[(4-methylsulfonylphenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride (CID 11520481) is 1-ethyl-3-[(4-methylsulfonylphenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride.
What is the SMILES notation for 1-ethyl-3-[(4-methylsulfonylphenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride?
The canonical SMILES for 1-ethyl-3-[(4-methylsulfonylphenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride is CCN1C(=O)N(Cc2ccc(S(C)(=O)=O)cc2)C(=O)C12CCN(C[C@H]1CN(C(=O)C3(C(F)(F)F)CCC3)C[C@@H]1c1ccccc1)CC2.Cl.
What is the InChIKey of 1-ethyl-3-[(4-methylsulfonylphenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride?
The InChIKey is QLHXSBFTNWCWDI-DMCZFVKOSA-N. The full InChI is InChI=1S/C34H41F3N4O5S.ClH/c1-3-41-31(44)40(20-24-10-12-27(13-11-24)47(2,45)46)30(43)33(41)16-18-38(19-17-33)21-26-22-39(23-28(26)25-8-5-4-6-9-25)29(42)32(14-7-15-32)34(35,36)37;/h4-6,8-13,26,28H,3,7,14-23H2,1-2H3;1H/t26-,28+;/m0./s1.
What are the key properties of 1-ethyl-3-[(4-methylsulfonylphenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride?
1-ethyl-3-[(4-methylsulfonylphenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride has a molecular weight of 711.25 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(4-methylsulfonylphenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride is sourced from PubChem (CID 11520481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).