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

C35H43F3N4O5S — CID 11643382

IUPAC3-[(4-methylsulfonylphenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(C)N1C(=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
InChIInChI=1S/C35H43F3N4O5S/c1-24(2)42-32(45)41(20-25-10-12-28(13-11-25)48(3,46)47)31(44)34(42)16-18-39(19-17-34)21-27-22-40(23-29(27)26-8-5-4-6-9-26)30(43)33(14-7-15-33)35(36,37)38/h4-6,8-13,24,27,29H,7,14-23H2,1-3H3/t27-,29+/m0/s1
InChIKeyQFMPZKTTWJWFCT-LMSSTIIKSA-N
MW688.81 g/mol
LogP5.07
Rot. Bonds8

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

3-[(4-methylsulfonylphenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 11643382) has the molecular formula C35H43F3N4O5S and a molecular weight of 688.81 g/mol. Its IUPAC name is 3-[(4-methylsulfonylphenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[(4-methylsulfonylphenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID11643382
Molecular FormulaC35H43F3N4O5S
Molecular Weight688.81 g/mol
Exact Mass688.29
IUPAC Name3-[(4-methylsulfonylphenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(C)N1C(=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
InChIInChI=1S/C35H43F3N4O5S/c1-24(2)42-32(45)41(20-25-10-12-28(13-11-25)48(3,46)47)31(44)34(42)16-18-39(19-17-34)21-27-22-40(23-29(27)26-8-5-4-6-9-26)30(43)33(14-7-15-33)35(36,37)38/h4-6,8-13,24,27,29H,7,14-23H2,1-3H3/t27-,29+/m0/s1
InChIKeyQFMPZKTTWJWFCT-LMSSTIIKSA-N
XLogP5.07
TPSA98.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.81
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(4-methylsulfonylphenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione 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 3-[(4-methylsulfonylphenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[(4-methylsulfonylphenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 11643382) is 3-[(4-methylsulfonylphenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[(4-methylsulfonylphenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[(4-methylsulfonylphenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione is CC(C)N1C(=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.
What is the InChIKey of 3-[(4-methylsulfonylphenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is QFMPZKTTWJWFCT-LMSSTIIKSA-N. The full InChI is InChI=1S/C35H43F3N4O5S/c1-24(2)42-32(45)41(20-25-10-12-28(13-11-25)48(3,46)47)31(44)34(42)16-18-39(19-17-34)21-27-22-40(23-29(27)26-8-5-4-6-9-26)30(43)33(14-7-15-33)35(36,37)38/h4-6,8-13,24,27,29H,7,14-23H2,1-3H3/t27-,29+/m0/s1.
What are the key properties of 3-[(4-methylsulfonylphenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-[(4-methylsulfonylphenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 688.81 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylsulfonylphenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 11643382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).