1-[[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]pyrrolidine-2,5-dione

C31H41F3N4O5S — CID 66816070

IUPAC1-[[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]pyrrolidine-2,5-dione
SMILESCc1cc(CN2C(=O)CCC2=O)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CCC(F)(F)F)CC1)NC2=O
InChIInChI=1S/C31H41F3N4O5S/c1-20-17-23(19-38-26(39)7-8-27(38)40)18-21(2)25(20)10-16-44(42,43)37-14-12-30(13-15-37)29(41)35-28(36-30)24-5-3-22(4-6-24)9-11-31(32,33)34/h17-18,22,24H,3-16,19H2,1-2H3,(H,35,36,41)
InChIKeyDRTWQZNOLCRZQK-UHFFFAOYSA-N
MW638.75 g/mol
LogP4.34
Rot. Bonds9

About 1-[[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]pyrrolidine-2,5-dione

1-[[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]pyrrolidine-2,5-dione (PubChem CID 66816070) has the molecular formula C31H41F3N4O5S and a molecular weight of 638.75 g/mol. Its IUPAC name is 1-[[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]pyrrolidine-2,5-dione
PubChem CID66816070
Molecular FormulaC31H41F3N4O5S
Molecular Weight638.75 g/mol
Exact Mass638.27
IUPAC Name1-[[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]pyrrolidine-2,5-dione
SMILESCc1cc(CN2C(=O)CCC2=O)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CCC(F)(F)F)CC1)NC2=O
InChIInChI=1S/C31H41F3N4O5S/c1-20-17-23(19-38-26(39)7-8-27(38)40)18-21(2)25(20)10-16-44(42,43)37-14-12-30(13-15-37)29(41)35-28(36-30)24-5-3-22(4-6-24)9-11-31(32,33)34/h17-18,22,24H,3-16,19H2,1-2H3,(H,35,36,41)
InChIKeyDRTWQZNOLCRZQK-UHFFFAOYSA-N
XLogP4.34
TPSA116.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.75
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]pyrrolidine-2,5-dione (CID 66816070) is 1-[[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]pyrrolidine-2,5-dione is Cc1cc(CN2C(=O)CCC2=O)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CCC(F)(F)F)CC1)NC2=O.
What is the InChIKey of 1-[[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]pyrrolidine-2,5-dione?
The InChIKey is DRTWQZNOLCRZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F3N4O5S/c1-20-17-23(19-38-26(39)7-8-27(38)40)18-21(2)25(20)10-16-44(42,43)37-14-12-30(13-15-37)29(41)35-28(36-30)24-5-3-22(4-6-24)9-11-31(32,33)34/h17-18,22,24H,3-16,19H2,1-2H3,(H,35,36,41).
What are the key properties of 1-[[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]pyrrolidine-2,5-dione?
1-[[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]pyrrolidine-2,5-dione has a molecular weight of 638.75 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 66816070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).