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

C34H41F3N4O5S — CID 11520482

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
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
InChIInChI=1S/C34H41F3N4O5S/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/t26-,28+/m0/s1
InChIKeySHYHKPVSMSMSHO-XTEPFMGCSA-N
MW674.79 g/mol
LogP4.68
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

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 (PubChem CID 11520482) has the molecular formula C34H41F3N4O5S and a molecular weight of 674.79 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.

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
PubChem CID11520482
Molecular FormulaC34H41F3N4O5S
Molecular Weight674.79 g/mol
Exact Mass674.27
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
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
InChIInChI=1S/C34H41F3N4O5S/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/t26-,28+/m0/s1
InChIKeySHYHKPVSMSMSHO-XTEPFMGCSA-N
XLogP4.68
TPSA98.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.79
LogP ≤ 54.68
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-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?
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 (CID 11520482) 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.
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?
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 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.
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?
The InChIKey is SHYHKPVSMSMSHO-XTEPFMGCSA-N. The full InChI is InChI=1S/C34H41F3N4O5S/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/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?
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 has a molecular weight of 674.79 g/mol, XLogP of 4.68, 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 is sourced from PubChem (CID 11520482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).