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

C32H46F3N5O4S — CID 66816277

IUPAC8-[2-[2,6-dimethyl-4-(4-methylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cc(C(=O)N2CCN(C)CC2)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CCC(F)(F)F)CC1)NC2=O
InChIInChI=1S/C32H46F3N5O4S/c1-22-20-26(29(41)39-17-15-38(3)16-18-39)21-23(2)27(22)9-19-45(43,44)40-13-11-31(12-14-40)30(42)36-28(37-31)25-6-4-24(5-7-25)8-10-32(33,34)35/h20-21,24-25H,4-19H2,1-3H3,(H,36,37,42)
InChIKeyRKCXVZNNRQYROC-UHFFFAOYSA-N
MW653.81 g/mol
LogP4.08
Rot. Bonds8

About 8-[2-[2,6-dimethyl-4-(4-methylpiperazine-1-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-(4-methylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66816277) has the molecular formula C32H46F3N5O4S and a molecular weight of 653.81 g/mol. Its IUPAC name is 8-[2-[2,6-dimethyl-4-(4-methylpiperazine-1-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-(4-methylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID66816277
Molecular FormulaC32H46F3N5O4S
Molecular Weight653.81 g/mol
Exact Mass653.32
IUPAC Name8-[2-[2,6-dimethyl-4-(4-methylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cc(C(=O)N2CCN(C)CC2)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CCC(F)(F)F)CC1)NC2=O
InChIInChI=1S/C32H46F3N5O4S/c1-22-20-26(29(41)39-17-15-38(3)16-18-39)21-23(2)27(22)9-19-45(43,44)40-13-11-31(12-14-40)30(42)36-28(37-31)25-6-4-24(5-7-25)8-10-32(33,34)35/h20-21,24-25H,4-19H2,1-3H3,(H,36,37,42)
InChIKeyRKCXVZNNRQYROC-UHFFFAOYSA-N
XLogP4.08
TPSA102.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.81
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-[2-[2,6-dimethyl-4-(4-methylpiperazine-1-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-(4-methylpiperazine-1-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-(4-methylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66816277) is 8-[2-[2,6-dimethyl-4-(4-methylpiperazine-1-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-(4-methylpiperazine-1-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-(4-methylpiperazine-1-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)N2CCN(C)CC2)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-(4-methylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is RKCXVZNNRQYROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46F3N5O4S/c1-22-20-26(29(41)39-17-15-38(3)16-18-39)21-23(2)27(22)9-19-45(43,44)40-13-11-31(12-14-40)30(42)36-28(37-31)25-6-4-24(5-7-25)8-10-32(33,34)35/h20-21,24-25H,4-19H2,1-3H3,(H,36,37,42).
What are the key properties of 8-[2-[2,6-dimethyl-4-(4-methylpiperazine-1-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-(4-methylpiperazine-1-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 653.81 g/mol, XLogP of 4.08, 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-(4-methylpiperazine-1-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 66816277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).