8-[2-[2-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C29H34F3N5O6S2 — CID 66815946

IUPAC8-[2-[2-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)NC2=O
InChIInChI=1S/C29H34F3N5O6S2/c1-20-18-23(26(38)35-13-15-36(16-14-35)44(2,40)41)7-6-21(20)8-17-45(42,43)37-11-9-28(10-12-37)27(39)33-25(34-28)22-4-3-5-24(19-22)29(30,31)32/h3-7,18-19H,8-17H2,1-2H3,(H,33,34,39)
InChIKeyXVUWMTJLRQZLHR-UHFFFAOYSA-N
MW669.75 g/mol
LogP2.01
Rot. Bonds7

About 8-[2-[2-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[2-[2-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66815946) has the molecular formula C29H34F3N5O6S2 and a molecular weight of 669.75 g/mol. Its IUPAC name is 8-[2-[2-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name8-[2-[2-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID66815946
Molecular FormulaC29H34F3N5O6S2
Molecular Weight669.75 g/mol
Exact Mass669.19
IUPAC Name8-[2-[2-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)NC2=O
InChIInChI=1S/C29H34F3N5O6S2/c1-20-18-23(26(38)35-13-15-36(16-14-35)44(2,40)41)7-6-21(20)8-17-45(42,43)37-11-9-28(10-12-37)27(39)33-25(34-28)22-4-3-5-24(19-22)29(30,31)32/h3-7,18-19H,8-17H2,1-2H3,(H,33,34,39)
InChIKeyXVUWMTJLRQZLHR-UHFFFAOYSA-N
XLogP2.01
TPSA136.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.75
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-[2-[2-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-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-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 8-[2-[2-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66815946) is 8-[2-[2-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 8-[2-[2-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 8-[2-[2-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)NC2=O.
What is the InChIKey of 8-[2-[2-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is XVUWMTJLRQZLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O6S2/c1-20-18-23(26(38)35-13-15-36(16-14-35)44(2,40)41)7-6-21(20)8-17-45(42,43)37-11-9-28(10-12-37)27(39)33-25(34-28)22-4-3-5-24(19-22)29(30,31)32/h3-7,18-19H,8-17H2,1-2H3,(H,33,34,39).
What are the key properties of 8-[2-[2-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
8-[2-[2-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 669.75 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[2-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 66815946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).