N,N,3-trimethyl-4-[2-[[4-oxo-2-[1-(trifluoromethyl)cyclopentyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide

C25H33F3N4O4S — CID 66815818

IUPACN,N,3-trimethyl-4-[2-[[4-oxo-2-[1-(trifluoromethyl)cyclopentyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide
SMILESCc1cc(C(=O)N(C)C)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(C1(C(F)(F)F)CCCC1)NC2=O
InChIInChI=1S/C25H33F3N4O4S/c1-17-16-19(20(33)31(2)3)7-6-18(17)8-15-37(35,36)32-13-11-24(12-14-32)22(34)29-21(30-24)23(25(26,27)28)9-4-5-10-23/h6-7,16H,4-5,8-15H2,1-3H3,(H,29,30,34)
InChIKeyQLODBODQUZNNMJ-UHFFFAOYSA-N
MW542.62 g/mol
LogP3.05
Rot. Bonds6

About N,N,3-trimethyl-4-[2-[[4-oxo-2-[1-(trifluoromethyl)cyclopentyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide

N,N,3-trimethyl-4-[2-[[4-oxo-2-[1-(trifluoromethyl)cyclopentyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide (PubChem CID 66815818) has the molecular formula C25H33F3N4O4S and a molecular weight of 542.62 g/mol. Its IUPAC name is N,N,3-trimethyl-4-[2-[[4-oxo-2-[1-(trifluoromethyl)cyclopentyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide.

Molecular Properties

Compound NameN,N,3-trimethyl-4-[2-[[4-oxo-2-[1-(trifluoromethyl)cyclopentyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide
PubChem CID66815818
Molecular FormulaC25H33F3N4O4S
Molecular Weight542.62 g/mol
Exact Mass542.22
IUPAC NameN,N,3-trimethyl-4-[2-[[4-oxo-2-[1-(trifluoromethyl)cyclopentyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide
SMILESCc1cc(C(=O)N(C)C)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(C1(C(F)(F)F)CCCC1)NC2=O
InChIInChI=1S/C25H33F3N4O4S/c1-17-16-19(20(33)31(2)3)7-6-18(17)8-15-37(35,36)32-13-11-24(12-14-32)22(34)29-21(30-24)23(25(26,27)28)9-4-5-10-23/h6-7,16H,4-5,8-15H2,1-3H3,(H,29,30,34)
InChIKeyQLODBODQUZNNMJ-UHFFFAOYSA-N
XLogP3.05
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.62
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N,3-trimethyl-4-[2-[[4-oxo-2-[1-(trifluoromethyl)cyclopentyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide?
The IUPAC name of N,N,3-trimethyl-4-[2-[[4-oxo-2-[1-(trifluoromethyl)cyclopentyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide (CID 66815818) is N,N,3-trimethyl-4-[2-[[4-oxo-2-[1-(trifluoromethyl)cyclopentyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide.
What is the SMILES notation for N,N,3-trimethyl-4-[2-[[4-oxo-2-[1-(trifluoromethyl)cyclopentyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide?
The canonical SMILES for N,N,3-trimethyl-4-[2-[[4-oxo-2-[1-(trifluoromethyl)cyclopentyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide is Cc1cc(C(=O)N(C)C)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(C1(C(F)(F)F)CCCC1)NC2=O.
What is the InChIKey of N,N,3-trimethyl-4-[2-[[4-oxo-2-[1-(trifluoromethyl)cyclopentyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide?
The InChIKey is QLODBODQUZNNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N4O4S/c1-17-16-19(20(33)31(2)3)7-6-18(17)8-15-37(35,36)32-13-11-24(12-14-32)22(34)29-21(30-24)23(25(26,27)28)9-4-5-10-23/h6-7,16H,4-5,8-15H2,1-3H3,(H,29,30,34).
What are the key properties of N,N,3-trimethyl-4-[2-[[4-oxo-2-[1-(trifluoromethyl)cyclopentyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide?
N,N,3-trimethyl-4-[2-[[4-oxo-2-[1-(trifluoromethyl)cyclopentyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide has a molecular weight of 542.62 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,3-trimethyl-4-[2-[[4-oxo-2-[1-(trifluoromethyl)cyclopentyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide is sourced from PubChem (CID 66815818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).