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

C30H41F3N4O5S — CID 66816133

IUPAC8-[2-[2,6-dimethyl-4-(1,2-oxazolidine-2-carbonyl)phenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cc(C(=O)N2CCCO2)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CCC(F)(F)F)CC1)NC2=O
InChIInChI=1S/C30H41F3N4O5S/c1-20-18-24(27(38)37-13-3-16-42-37)19-21(2)25(20)9-17-43(40,41)36-14-11-29(12-15-36)28(39)34-26(35-29)23-6-4-22(5-7-23)8-10-30(31,32)33/h18-19,22-23H,3-17H2,1-2H3,(H,34,35,39)
InChIKeyALCCKYGBLNDTEL-UHFFFAOYSA-N
MW626.74 g/mol
LogP4.47
Rot. Bonds8

About 8-[2-[2,6-dimethyl-4-(1,2-oxazolidine-2-carbonyl)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-(1,2-oxazolidine-2-carbonyl)phenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66816133) has the molecular formula C30H41F3N4O5S and a molecular weight of 626.74 g/mol. Its IUPAC name is 8-[2-[2,6-dimethyl-4-(1,2-oxazolidine-2-carbonyl)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-(1,2-oxazolidine-2-carbonyl)phenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID66816133
Molecular FormulaC30H41F3N4O5S
Molecular Weight626.74 g/mol
Exact Mass626.27
IUPAC Name8-[2-[2,6-dimethyl-4-(1,2-oxazolidine-2-carbonyl)phenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cc(C(=O)N2CCCO2)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CCC(F)(F)F)CC1)NC2=O
InChIInChI=1S/C30H41F3N4O5S/c1-20-18-24(27(38)37-13-3-16-42-37)19-21(2)25(20)9-17-43(40,41)36-14-11-29(12-15-36)28(39)34-26(35-29)23-6-4-22(5-7-23)8-10-30(31,32)33/h18-19,22-23H,3-17H2,1-2H3,(H,34,35,39)
InChIKeyALCCKYGBLNDTEL-UHFFFAOYSA-N
XLogP4.47
TPSA108.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.74
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-[2-[2,6-dimethyl-4-(1,2-oxazolidine-2-carbonyl)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-(1,2-oxazolidine-2-carbonyl)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-(1,2-oxazolidine-2-carbonyl)phenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66816133) is 8-[2-[2,6-dimethyl-4-(1,2-oxazolidine-2-carbonyl)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-(1,2-oxazolidine-2-carbonyl)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-(1,2-oxazolidine-2-carbonyl)phenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1cc(C(=O)N2CCCO2)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-(1,2-oxazolidine-2-carbonyl)phenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is ALCCKYGBLNDTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F3N4O5S/c1-20-18-24(27(38)37-13-3-16-42-37)19-21(2)25(20)9-17-43(40,41)36-14-11-29(12-15-36)28(39)34-26(35-29)23-6-4-22(5-7-23)8-10-30(31,32)33/h18-19,22-23H,3-17H2,1-2H3,(H,34,35,39).
What are the key properties of 8-[2-[2,6-dimethyl-4-(1,2-oxazolidine-2-carbonyl)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-(1,2-oxazolidine-2-carbonyl)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 626.74 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[2,6-dimethyl-4-(1,2-oxazolidine-2-carbonyl)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 66816133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).