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;hydrochloride

C36H46ClF3N4O5S — CID 11607354

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;hydrochloride
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.Cl
InChIInChI=1S/C36H45F3N4O5S.ClH/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;1H/t28-,30+;/m0./s1
InChIKeyUYWMGQYHTDMNBC-VYVVXECBSA-N
MW739.30 g/mol
LogP5.74
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;hydrochloride

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;hydrochloride (PubChem CID 11607354) has the molecular formula C36H46ClF3N4O5S and a molecular weight of 739.30 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;hydrochloride.

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;hydrochloride
PubChem CID11607354
Molecular FormulaC36H46ClF3N4O5S
Molecular Weight739.30 g/mol
Exact Mass738.28
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;hydrochloride
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.Cl
InChIInChI=1S/C36H45F3N4O5S.ClH/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;1H/t28-,30+;/m0./s1
InChIKeyUYWMGQYHTDMNBC-VYVVXECBSA-N
XLogP5.74
TPSA98.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.30
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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;hydrochloride?
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;hydrochloride (CID 11607354) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride 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.Cl.
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;hydrochloride?
The InChIKey is UYWMGQYHTDMNBC-VYVVXECBSA-N. The full InChI is InChI=1S/C36H45F3N4O5S.ClH/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;1H/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;hydrochloride?
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;hydrochloride has a molecular weight of 739.30 g/mol, XLogP of 5.74, 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;hydrochloride is sourced from PubChem (CID 11607354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).