1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(4,4,4-trifluorobutyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea

C29H34F3N5O4S — CID 66817900

IUPAC1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(4,4,4-trifluorobutyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea
SMILESCc1cc(N(C)C(N)=O)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(c1cccc(CCCC(F)(F)F)c1)NC2=O
InChIInChI=1S/C29H34F3N5O4S/c1-19-16-23(36(3)27(33)39)17-20(2)24(19)9-15-42(40,41)37-13-11-28(12-14-37)26(38)34-25(35-28)22-8-4-6-21(18-22)7-5-10-29(30,31)32/h4,6,8-9,15-18H,5,7,10-14H2,1-3H3,(H2,33,39)(H,34,35,38)/b15-9+
InChIKeyAFTCGDIPAVLVIE-OQLLNIDSSA-N
MW605.68 g/mol
LogP4.42
Rot. Bonds8

About 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(4,4,4-trifluorobutyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea

1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(4,4,4-trifluorobutyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea (PubChem CID 66817900) has the molecular formula C29H34F3N5O4S and a molecular weight of 605.68 g/mol. Its IUPAC name is 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(4,4,4-trifluorobutyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea.

Molecular Properties

Compound Name1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(4,4,4-trifluorobutyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea
PubChem CID66817900
Molecular FormulaC29H34F3N5O4S
Molecular Weight605.68 g/mol
Exact Mass605.23
IUPAC Name1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(4,4,4-trifluorobutyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea
SMILESCc1cc(N(C)C(N)=O)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(c1cccc(CCCC(F)(F)F)c1)NC2=O
InChIInChI=1S/C29H34F3N5O4S/c1-19-16-23(36(3)27(33)39)17-20(2)24(19)9-15-42(40,41)37-13-11-28(12-14-37)26(38)34-25(35-28)22-8-4-6-21(18-22)7-5-10-29(30,31)32/h4,6,8-9,15-18H,5,7,10-14H2,1-3H3,(H2,33,39)(H,34,35,38)/b15-9+
InChIKeyAFTCGDIPAVLVIE-OQLLNIDSSA-N
XLogP4.42
TPSA125.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.68
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(4,4,4-trifluorobutyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea?
The IUPAC name of 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(4,4,4-trifluorobutyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea (CID 66817900) is 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(4,4,4-trifluorobutyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea.
What is the SMILES notation for 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(4,4,4-trifluorobutyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea?
The canonical SMILES for 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(4,4,4-trifluorobutyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea is Cc1cc(N(C)C(N)=O)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(c1cccc(CCCC(F)(F)F)c1)NC2=O.
What is the InChIKey of 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(4,4,4-trifluorobutyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea?
The InChIKey is AFTCGDIPAVLVIE-OQLLNIDSSA-N. The full InChI is InChI=1S/C29H34F3N5O4S/c1-19-16-23(36(3)27(33)39)17-20(2)24(19)9-15-42(40,41)37-13-11-28(12-14-37)26(38)34-25(35-28)22-8-4-6-21(18-22)7-5-10-29(30,31)32/h4,6,8-9,15-18H,5,7,10-14H2,1-3H3,(H2,33,39)(H,34,35,38)/b15-9+.
What are the key properties of 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(4,4,4-trifluorobutyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea?
1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(4,4,4-trifluorobutyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea has a molecular weight of 605.68 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(4,4,4-trifluorobutyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea is sourced from PubChem (CID 66817900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).