1-(2-methylpropyl)-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

C36H45F3N4O5S — CID 11607355

IUPAC1-(2-methylpropyl)-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
SMILESCC(C)CN1C(=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/C36H45F3N4O5S/c1-25(2)20-43-33(46)42(21-26-10-12-29(13-11-26)49(3,47)48)32(45)35(43)16-18-40(19-17-35)22-28-23-41(24-30(28)27-8-5-4-6-9-27)31(44)34(14-7-15-34)36(37,38)39/h4-6,8-13,25,28,30H,7,14-24H2,1-3H3/t28-,30+/m0/s1
InChIKeyZNNRSJUACSFRFM-MFMCTBQISA-N
MW702.84 g/mol
LogP5.32
Rot. Bonds9

About 1-(2-methylpropyl)-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

1-(2-methylpropyl)-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 (PubChem CID 11607355) has the molecular formula C36H45F3N4O5S and a molecular weight of 702.84 g/mol. Its IUPAC name is 1-(2-methylpropyl)-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.

Molecular Properties

Compound Name1-(2-methylpropyl)-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
PubChem CID11607355
Molecular FormulaC36H45F3N4O5S
Molecular Weight702.84 g/mol
Exact Mass702.31
IUPAC Name1-(2-methylpropyl)-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
SMILESCC(C)CN1C(=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/C36H45F3N4O5S/c1-25(2)20-43-33(46)42(21-26-10-12-29(13-11-26)49(3,47)48)32(45)35(43)16-18-40(19-17-35)22-28-23-41(24-30(28)27-8-5-4-6-9-27)31(44)34(14-7-15-34)36(37,38)39/h4-6,8-13,25,28,30H,7,14-24H2,1-3H3/t28-,30+/m0/s1
InChIKeyZNNRSJUACSFRFM-MFMCTBQISA-N
XLogP5.32
TPSA98.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.84
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 11686174
8-[[(3S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride
CID 11571123
8-[[1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 67367908
8-[(1-acetyl-4-phenylpyrrolidin-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
CID 67369804
8-[[(3S)-1-(2-fluorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 143158474
8-[[1-(cyclobutanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 67368068
8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
CID 67369627
8-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 58982006
8-[[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;trihydrochloride
CID 67372302
8-[[(3S,4S)-1-(2-fluorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 11387863
8-[[1-(2-fluorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 67367832

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-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?
The IUPAC name of 1-(2-methylpropyl)-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 (CID 11607355) is 1-(2-methylpropyl)-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.
What is the SMILES notation for 1-(2-methylpropyl)-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?
The canonical SMILES for 1-(2-methylpropyl)-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 is CC(C)CN1C(=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 1-(2-methylpropyl)-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?
The InChIKey is ZNNRSJUACSFRFM-MFMCTBQISA-N. The full InChI is InChI=1S/C36H45F3N4O5S/c1-25(2)20-43-33(46)42(21-26-10-12-29(13-11-26)49(3,47)48)32(45)35(43)16-18-40(19-17-35)22-28-23-41(24-30(28)27-8-5-4-6-9-27)31(44)34(14-7-15-34)36(37,38)39/h4-6,8-13,25,28,30H,7,14-24H2,1-3H3/t28-,30+/m0/s1.
What are the key properties of 1-(2-methylpropyl)-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?
1-(2-methylpropyl)-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 has a molecular weight of 702.84 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-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 is sourced from PubChem (CID 11607355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).