N,N,3,5-tetramethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide

C29H41F3N4O4S — CID 66816348

IUPACN,N,3,5-tetramethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide
SMILESCc1cc(C(=O)N(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CCC(F)(F)F)CC1)NC2=O
InChIInChI=1S/C29H41F3N4O4S/c1-19-17-23(26(37)35(3)4)18-20(2)24(19)10-16-41(39,40)36-14-12-28(13-15-36)27(38)33-25(34-28)22-7-5-21(6-8-22)9-11-29(30,31)32/h17-18,21-22H,5-16H2,1-4H3,(H,33,34,38)
InChIKeyLKRYUUULTGKFQS-UHFFFAOYSA-N
MW598.73 g/mol
LogP4.39
Rot. Bonds8

About N,N,3,5-tetramethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide

N,N,3,5-tetramethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide (PubChem CID 66816348) has the molecular formula C29H41F3N4O4S and a molecular weight of 598.73 g/mol. Its IUPAC name is N,N,3,5-tetramethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide.

Molecular Properties

Compound NameN,N,3,5-tetramethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide
PubChem CID66816348
Molecular FormulaC29H41F3N4O4S
Molecular Weight598.73 g/mol
Exact Mass598.28
IUPAC NameN,N,3,5-tetramethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide
SMILESCc1cc(C(=O)N(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CCC(F)(F)F)CC1)NC2=O
InChIInChI=1S/C29H41F3N4O4S/c1-19-17-23(26(37)35(3)4)18-20(2)24(19)10-16-41(39,40)36-14-12-28(13-15-36)27(38)33-25(34-28)22-7-5-21(6-8-22)9-11-29(30,31)32/h17-18,21-22H,5-16H2,1-4H3,(H,33,34,38)
InChIKeyLKRYUUULTGKFQS-UHFFFAOYSA-N
XLogP4.39
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.73
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N,N,3,5-tetramethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N,3,5-tetramethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide?
The IUPAC name of N,N,3,5-tetramethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide (CID 66816348) is N,N,3,5-tetramethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide.
What is the SMILES notation for N,N,3,5-tetramethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide?
The canonical SMILES for N,N,3,5-tetramethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide is Cc1cc(C(=O)N(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CCC(F)(F)F)CC1)NC2=O.
What is the InChIKey of N,N,3,5-tetramethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide?
The InChIKey is LKRYUUULTGKFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41F3N4O4S/c1-19-17-23(26(37)35(3)4)18-20(2)24(19)10-16-41(39,40)36-14-12-28(13-15-36)27(38)33-25(34-28)22-7-5-21(6-8-22)9-11-29(30,31)32/h17-18,21-22H,5-16H2,1-4H3,(H,33,34,38).
What are the key properties of N,N,3,5-tetramethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide?
N,N,3,5-tetramethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide has a molecular weight of 598.73 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,3,5-tetramethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide is sourced from PubChem (CID 66816348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).