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

C29H33F3N4O4S — CID 66815911

IUPAC8-[2-[2-methyl-4-(piperidine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cc(C(=O)N2CCCCC2)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)NC2=O
InChIInChI=1S/C29H33F3N4O4S/c1-20-18-23(26(37)35-13-3-2-4-14-35)9-8-21(20)10-17-41(39,40)36-15-11-28(12-16-36)27(38)33-25(34-28)22-6-5-7-24(19-22)29(30,31)32/h5-9,18-19H,2-4,10-17H2,1H3,(H,33,34,38)
InChIKeyZSKFYWWTLYMBJT-UHFFFAOYSA-N
MW590.67 g/mol
LogP3.92
Rot. Bonds6

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

8-[2-[2-methyl-4-(piperidine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66815911) has the molecular formula C29H33F3N4O4S and a molecular weight of 590.67 g/mol. Its IUPAC name is 8-[2-[2-methyl-4-(piperidine-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-(piperidine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID66815911
Molecular FormulaC29H33F3N4O4S
Molecular Weight590.67 g/mol
Exact Mass590.22
IUPAC Name8-[2-[2-methyl-4-(piperidine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cc(C(=O)N2CCCCC2)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)NC2=O
InChIInChI=1S/C29H33F3N4O4S/c1-20-18-23(26(37)35-13-3-2-4-14-35)9-8-21(20)10-17-41(39,40)36-15-11-28(12-16-36)27(38)33-25(34-28)22-6-5-7-24(19-22)29(30,31)32/h5-9,18-19H,2-4,10-17H2,1H3,(H,33,34,38)
InChIKeyZSKFYWWTLYMBJT-UHFFFAOYSA-N
XLogP3.92
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.67
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[2-methyl-4-(piperidine-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-(piperidine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66815911) is 8-[2-[2-methyl-4-(piperidine-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-(piperidine-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-(piperidine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1cc(C(=O)N2CCCCC2)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-(piperidine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is ZSKFYWWTLYMBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O4S/c1-20-18-23(26(37)35-13-3-2-4-14-35)9-8-21(20)10-17-41(39,40)36-15-11-28(12-16-36)27(38)33-25(34-28)22-6-5-7-24(19-22)29(30,31)32/h5-9,18-19H,2-4,10-17H2,1H3,(H,33,34,38).
What are the key properties of 8-[2-[2-methyl-4-(piperidine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
8-[2-[2-methyl-4-(piperidine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 590.67 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[2-methyl-4-(piperidine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 66815911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).