1-[2-chloro-3,5-dimethyl-4-[2-[[4-oxo-2-[4-(2,2,2-trifluoroethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea

C27H37ClF3N5O4S — CID 87166426

IUPAC1-[2-chloro-3,5-dimethyl-4-[2-[[4-oxo-2-[4-(2,2,2-trifluoroethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea
SMILESCc1cc(N(C)C(N)=O)c(Cl)c(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CC(F)(F)F)CC1)NC2=O
InChIInChI=1S/C27H37ClF3N5O4S/c1-16-14-21(35(3)25(32)38)22(28)17(2)20(16)8-13-41(39,40)36-11-9-26(10-12-36)24(37)33-23(34-26)19-6-4-18(5-7-19)15-27(29,30)31/h14,18-19H,4-13,15H2,1-3H3,(H2,32,38)(H,33,34,37)
InChIKeyWUYNELHOTJGGHL-UHFFFAOYSA-N
MW620.14 g/mol
LogP4.47
Rot. Bonds7

About 1-[2-chloro-3,5-dimethyl-4-[2-[[4-oxo-2-[4-(2,2,2-trifluoroethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea

1-[2-chloro-3,5-dimethyl-4-[2-[[4-oxo-2-[4-(2,2,2-trifluoroethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea (PubChem CID 87166426) has the molecular formula C27H37ClF3N5O4S and a molecular weight of 620.14 g/mol. Its IUPAC name is 1-[2-chloro-3,5-dimethyl-4-[2-[[4-oxo-2-[4-(2,2,2-trifluoroethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea.

Molecular Properties

Compound Name1-[2-chloro-3,5-dimethyl-4-[2-[[4-oxo-2-[4-(2,2,2-trifluoroethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea
PubChem CID87166426
Molecular FormulaC27H37ClF3N5O4S
Molecular Weight620.14 g/mol
Exact Mass619.22
IUPAC Name1-[2-chloro-3,5-dimethyl-4-[2-[[4-oxo-2-[4-(2,2,2-trifluoroethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea
SMILESCc1cc(N(C)C(N)=O)c(Cl)c(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CC(F)(F)F)CC1)NC2=O
InChIInChI=1S/C27H37ClF3N5O4S/c1-16-14-21(35(3)25(32)38)22(28)17(2)20(16)8-13-41(39,40)36-11-9-26(10-12-36)24(37)33-23(34-26)19-6-4-18(5-7-19)15-27(29,30)31/h14,18-19H,4-13,15H2,1-3H3,(H2,32,38)(H,33,34,37)
InChIKeyWUYNELHOTJGGHL-UHFFFAOYSA-N
XLogP4.47
TPSA125.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.14
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-chloro-3,5-dimethyl-4-[2-[[4-oxo-2-[4-(2,2,2-trifluoroethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-3,5-dimethyl-4-[2-[[4-oxo-2-[4-(2,2,2-trifluoroethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea?
The IUPAC name of 1-[2-chloro-3,5-dimethyl-4-[2-[[4-oxo-2-[4-(2,2,2-trifluoroethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea (CID 87166426) is 1-[2-chloro-3,5-dimethyl-4-[2-[[4-oxo-2-[4-(2,2,2-trifluoroethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea.
What is the SMILES notation for 1-[2-chloro-3,5-dimethyl-4-[2-[[4-oxo-2-[4-(2,2,2-trifluoroethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea?
The canonical SMILES for 1-[2-chloro-3,5-dimethyl-4-[2-[[4-oxo-2-[4-(2,2,2-trifluoroethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea is Cc1cc(N(C)C(N)=O)c(Cl)c(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CC(F)(F)F)CC1)NC2=O.
What is the InChIKey of 1-[2-chloro-3,5-dimethyl-4-[2-[[4-oxo-2-[4-(2,2,2-trifluoroethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea?
The InChIKey is WUYNELHOTJGGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClF3N5O4S/c1-16-14-21(35(3)25(32)38)22(28)17(2)20(16)8-13-41(39,40)36-11-9-26(10-12-36)24(37)33-23(34-26)19-6-4-18(5-7-19)15-27(29,30)31/h14,18-19H,4-13,15H2,1-3H3,(H2,32,38)(H,33,34,37).
What are the key properties of 1-[2-chloro-3,5-dimethyl-4-[2-[[4-oxo-2-[4-(2,2,2-trifluoroethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea?
1-[2-chloro-3,5-dimethyl-4-[2-[[4-oxo-2-[4-(2,2,2-trifluoroethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea has a molecular weight of 620.14 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-3,5-dimethyl-4-[2-[[4-oxo-2-[4-(2,2,2-trifluoroethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea is sourced from PubChem (CID 87166426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).