8-[(E)-2-[4-(aminomethyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;[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]methylurea

C55H77F6N9O7S2 — CID 161450183

IUPAC8-[(E)-2-[4-(aminomethyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;[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]methylurea
SMILESCc1cc(CN)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CCC(F)(F)F)CC1)NC2=O.Cc1cc(CNC(N)=O)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CCC(F)(F)F)CC1)NC2=O
InChIInChI=1S/C28H40F3N5O4S.C27H37F3N4O3S/c1-18-15-21(17-33-26(32)38)16-19(2)23(18)8-14-41(39,40)36-12-10-27(11-13-36)25(37)34-24(35-27)22-5-3-20(4-6-22)7-9-28(29,30)31;1-18-15-21(17-31)16-19(2)23(18)8-14-38(36,37)34-12-10-26(11-13-34)25(35)32-24(33-26)22-5-3-20(4-6-22)7-9-27(28,29)30/h15-16,20,22H,3-14,17H2,1-2H3,(H3,32,33,38)(H,34,35,37);8,14-16,20,22H,3-7,9-13,17,31H2,1-2H3,(H,32,33,35)/b;14-8+
InChIKeyWAKSGZQZDSFGFP-MEPCBBMMSA-N
MW1154.40 g/mol
LogP8.43
Rot. Bonds16

About 8-[(E)-2-[4-(aminomethyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;[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]methylurea

8-[(E)-2-[4-(aminomethyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;[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]methylurea (PubChem CID 161450183) has the molecular formula C55H77F6N9O7S2 and a molecular weight of 1154.40 g/mol. Its IUPAC name is 8-[(E)-2-[4-(aminomethyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;[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]methylurea.

Molecular Properties

Compound Name8-[(E)-2-[4-(aminomethyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;[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]methylurea
PubChem CID161450183
Molecular FormulaC55H77F6N9O7S2
Molecular Weight1154.40 g/mol
Exact Mass1153.53
IUPAC Name8-[(E)-2-[4-(aminomethyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;[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]methylurea
SMILESCc1cc(CN)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CCC(F)(F)F)CC1)NC2=O.Cc1cc(CNC(N)=O)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CCC(F)(F)F)CC1)NC2=O
InChIInChI=1S/C28H40F3N5O4S.C27H37F3N4O3S/c1-18-15-21(17-33-26(32)38)16-19(2)23(18)8-14-41(39,40)36-12-10-27(11-13-36)25(37)34-24(35-27)22-5-3-20(4-6-22)7-9-28(29,30)31;1-18-15-21(17-31)16-19(2)23(18)8-14-38(36,37)34-12-10-26(11-13-34)25(35)32-24(33-26)22-5-3-20(4-6-22)7-9-27(28,29)30/h15-16,20,22H,3-14,17H2,1-2H3,(H3,32,33,38)(H,34,35,37);8,14-16,20,22H,3-7,9-13,17,31H2,1-2H3,(H,32,33,35)/b;14-8+
InChIKeyWAKSGZQZDSFGFP-MEPCBBMMSA-N
XLogP8.43
TPSA238.82 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001154.40
LogP ≤ 58.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 8-[(E)-2-[4-(aminomethyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;[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]methylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-[4-(aminomethyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;[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]methylurea?
The IUPAC name of 8-[(E)-2-[4-(aminomethyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;[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]methylurea (CID 161450183) is 8-[(E)-2-[4-(aminomethyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;[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]methylurea.
What is the SMILES notation for 8-[(E)-2-[4-(aminomethyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;[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]methylurea?
The canonical SMILES for 8-[(E)-2-[4-(aminomethyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;[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]methylurea is Cc1cc(CN)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CCC(F)(F)F)CC1)NC2=O.Cc1cc(CNC(N)=O)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CCC(F)(F)F)CC1)NC2=O.
What is the InChIKey of 8-[(E)-2-[4-(aminomethyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;[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]methylurea?
The InChIKey is WAKSGZQZDSFGFP-MEPCBBMMSA-N. The full InChI is InChI=1S/C28H40F3N5O4S.C27H37F3N4O3S/c1-18-15-21(17-33-26(32)38)16-19(2)23(18)8-14-41(39,40)36-12-10-27(11-13-36)25(37)34-24(35-27)22-5-3-20(4-6-22)7-9-28(29,30)31;1-18-15-21(17-31)16-19(2)23(18)8-14-38(36,37)34-12-10-26(11-13-34)25(35)32-24(33-26)22-5-3-20(4-6-22)7-9-27(28,29)30/h15-16,20,22H,3-14,17H2,1-2H3,(H3,32,33,38)(H,34,35,37);8,14-16,20,22H,3-7,9-13,17,31H2,1-2H3,(H,32,33,35)/b;14-8+.
What are the key properties of 8-[(E)-2-[4-(aminomethyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;[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]methylurea?
8-[(E)-2-[4-(aminomethyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;[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]methylurea has a molecular weight of 1154.40 g/mol, XLogP of 8.43, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-[4-(aminomethyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;[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]methylurea is sourced from PubChem (CID 161450183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).