N-[[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]-N-methylacetamide

C30H43F3N4O4S — CID 66816100

IUPACN-[[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]-N-methylacetamide
SMILESCC(=O)N(C)Cc1cc(C)c(CCS(=O)(=O)N2CCC3(CC2)N=C(C2CCC(CCC(F)(F)F)CC2)NC3=O)c(C)c1
InChIInChI=1S/C30H43F3N4O4S/c1-20-17-24(19-36(4)22(3)38)18-21(2)26(20)10-16-42(40,41)37-14-12-29(13-15-37)28(39)34-27(35-29)25-7-5-23(6-8-25)9-11-30(31,32)33/h17-18,23,25H,5-16,19H2,1-4H3,(H,34,35,39)
InChIKeyJIZHHISSTGLDSS-UHFFFAOYSA-N
MW612.76 g/mol
LogP4.67
Rot. Bonds9

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

N-[[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]-N-methylacetamide (PubChem CID 66816100) has the molecular formula C30H43F3N4O4S and a molecular weight of 612.76 g/mol. Its IUPAC name is N-[[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]-N-methylacetamide
PubChem CID66816100
Molecular FormulaC30H43F3N4O4S
Molecular Weight612.76 g/mol
Exact Mass612.30
IUPAC NameN-[[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]-N-methylacetamide
SMILESCC(=O)N(C)Cc1cc(C)c(CCS(=O)(=O)N2CCC3(CC2)N=C(C2CCC(CCC(F)(F)F)CC2)NC3=O)c(C)c1
InChIInChI=1S/C30H43F3N4O4S/c1-20-17-24(19-36(4)22(3)38)18-21(2)26(20)10-16-42(40,41)37-14-12-29(13-15-37)28(39)34-27(35-29)25-7-5-23(6-8-25)9-11-30(31,32)33/h17-18,23,25H,5-16,19H2,1-4H3,(H,34,35,39)
InChIKeyJIZHHISSTGLDSS-UHFFFAOYSA-N
XLogP4.67
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.76
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]-N-methylacetamide?
The IUPAC name of N-[[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]-N-methylacetamide (CID 66816100) is N-[[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]-N-methylacetamide.
What is the SMILES notation for N-[[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]-N-methylacetamide?
The canonical SMILES for N-[[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]-N-methylacetamide is CC(=O)N(C)Cc1cc(C)c(CCS(=O)(=O)N2CCC3(CC2)N=C(C2CCC(CCC(F)(F)F)CC2)NC3=O)c(C)c1.
What is the InChIKey of N-[[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]-N-methylacetamide?
The InChIKey is JIZHHISSTGLDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43F3N4O4S/c1-20-17-24(19-36(4)22(3)38)18-21(2)26(20)10-16-42(40,41)37-14-12-29(13-15-37)28(39)34-27(35-29)25-7-5-23(6-8-25)9-11-30(31,32)33/h17-18,23,25H,5-16,19H2,1-4H3,(H,34,35,39).
What are the key properties of N-[[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]-N-methylacetamide?
N-[[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]-N-methylacetamide has a molecular weight of 612.76 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]-N-methylacetamide is sourced from PubChem (CID 66816100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).