8-[2-[2,6-dimethyl-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C31H43F3N4O4S — CID 66816360

IUPAC8-[2-[2,6-dimethyl-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cc(CN2CCCC2=O)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CCC(F)(F)F)CC1)NC2=O
InChIInChI=1S/C31H43F3N4O4S/c1-21-18-24(20-37-14-3-4-27(37)39)19-22(2)26(21)10-17-43(41,42)38-15-12-30(13-16-38)29(40)35-28(36-30)25-7-5-23(6-8-25)9-11-31(32,33)34/h18-19,23,25H,3-17,20H2,1-2H3,(H,35,36,40)
InChIKeyWFWSPLZDCFISKC-UHFFFAOYSA-N
MW624.77 g/mol
LogP4.81
Rot. Bonds9

About 8-[2-[2,6-dimethyl-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[2-[2,6-dimethyl-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66816360) has the molecular formula C31H43F3N4O4S and a molecular weight of 624.77 g/mol. Its IUPAC name is 8-[2-[2,6-dimethyl-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name8-[2-[2,6-dimethyl-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID66816360
Molecular FormulaC31H43F3N4O4S
Molecular Weight624.77 g/mol
Exact Mass624.30
IUPAC Name8-[2-[2,6-dimethyl-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cc(CN2CCCC2=O)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CCC(F)(F)F)CC1)NC2=O
InChIInChI=1S/C31H43F3N4O4S/c1-21-18-24(20-37-14-3-4-27(37)39)19-22(2)26(21)10-17-43(41,42)38-15-12-30(13-16-38)29(40)35-28(36-30)25-7-5-23(6-8-25)9-11-31(32,33)34/h18-19,23,25H,3-17,20H2,1-2H3,(H,35,36,40)
InChIKeyWFWSPLZDCFISKC-UHFFFAOYSA-N
XLogP4.81
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.77
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-[2-[2,6-dimethyl-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[2,6-dimethyl-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 8-[2-[2,6-dimethyl-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66816360) is 8-[2-[2,6-dimethyl-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 8-[2-[2,6-dimethyl-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 8-[2-[2,6-dimethyl-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1cc(CN2CCCC2=O)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CCC(F)(F)F)CC1)NC2=O.
What is the InChIKey of 8-[2-[2,6-dimethyl-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is WFWSPLZDCFISKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43F3N4O4S/c1-21-18-24(20-37-14-3-4-27(37)39)19-22(2)26(21)10-17-43(41,42)38-15-12-30(13-16-38)29(40)35-28(36-30)25-7-5-23(6-8-25)9-11-31(32,33)34/h18-19,23,25H,3-17,20H2,1-2H3,(H,35,36,40).
What are the key properties of 8-[2-[2,6-dimethyl-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
8-[2-[2,6-dimethyl-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 624.77 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[2,6-dimethyl-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 66816360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).