(3Z)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-[1-methyl-3-(trifluoromethyl)pyrazolidin-4-yl]sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene

C29H37F3N4O3S — CID 167269591

IUPAC(3Z)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-[1-methyl-3-(trifluoromethyl)pyrazolidin-4-yl]sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene
SMILESCOCC1C(c2ccc(-c3cccc(C)c3C)cc2)C2CN(S(=O)(=O)C3CN(C)NC3C(F)(F)F)C/C=C\CN12
InChIInChI=1S/C29H37F3N4O3S/c1-19-8-7-9-23(20(19)2)21-10-12-22(13-11-21)27-24-16-35(14-5-6-15-36(24)25(27)18-39-4)40(37,38)26-17-34(3)33-28(26)29(30,31)32/h5-13,24-28,33H,14-18H2,1-4H3/b6-5-
InChIKeyRYBREOGITWMIJZ-WAYWQWQTSA-N
MW578.70 g/mol
LogP3.70
Rot. Bonds6

About (3Z)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-[1-methyl-3-(trifluoromethyl)pyrazolidin-4-yl]sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene

(3Z)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-[1-methyl-3-(trifluoromethyl)pyrazolidin-4-yl]sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene (PubChem CID 167269591) has the molecular formula C29H37F3N4O3S and a molecular weight of 578.70 g/mol. Its IUPAC name is (3Z)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-[1-methyl-3-(trifluoromethyl)pyrazolidin-4-yl]sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene.

Molecular Properties

Compound Name(3Z)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-[1-methyl-3-(trifluoromethyl)pyrazolidin-4-yl]sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene
PubChem CID167269591
Molecular FormulaC29H37F3N4O3S
Molecular Weight578.70 g/mol
Exact Mass578.25
IUPAC Name(3Z)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-[1-methyl-3-(trifluoromethyl)pyrazolidin-4-yl]sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene
SMILESCOCC1C(c2ccc(-c3cccc(C)c3C)cc2)C2CN(S(=O)(=O)C3CN(C)NC3C(F)(F)F)C/C=C\CN12
InChIInChI=1S/C29H37F3N4O3S/c1-19-8-7-9-23(20(19)2)21-10-12-22(13-11-21)27-24-16-35(14-5-6-15-36(24)25(27)18-39-4)40(37,38)26-17-34(3)33-28(26)29(30,31)32/h5-13,24-28,33H,14-18H2,1-4H3/b6-5-
InChIKeyRYBREOGITWMIJZ-WAYWQWQTSA-N
XLogP3.70
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.70
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-[1-methyl-3-(trifluoromethyl)pyrazolidin-4-yl]sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene?
The IUPAC name of (3Z)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-[1-methyl-3-(trifluoromethyl)pyrazolidin-4-yl]sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene (CID 167269591) is (3Z)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-[1-methyl-3-(trifluoromethyl)pyrazolidin-4-yl]sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene.
What is the SMILES notation for (3Z)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-[1-methyl-3-(trifluoromethyl)pyrazolidin-4-yl]sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene?
The canonical SMILES for (3Z)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-[1-methyl-3-(trifluoromethyl)pyrazolidin-4-yl]sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene is COCC1C(c2ccc(-c3cccc(C)c3C)cc2)C2CN(S(=O)(=O)C3CN(C)NC3C(F)(F)F)C/C=C\CN12.
What is the InChIKey of (3Z)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-[1-methyl-3-(trifluoromethyl)pyrazolidin-4-yl]sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene?
The InChIKey is RYBREOGITWMIJZ-WAYWQWQTSA-N. The full InChI is InChI=1S/C29H37F3N4O3S/c1-19-8-7-9-23(20(19)2)21-10-12-22(13-11-21)27-24-16-35(14-5-6-15-36(24)25(27)18-39-4)40(37,38)26-17-34(3)33-28(26)29(30,31)32/h5-13,24-28,33H,14-18H2,1-4H3/b6-5-.
What are the key properties of (3Z)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-[1-methyl-3-(trifluoromethyl)pyrazolidin-4-yl]sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene?
(3Z)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-[1-methyl-3-(trifluoromethyl)pyrazolidin-4-yl]sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene has a molecular weight of 578.70 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-[1-methyl-3-(trifluoromethyl)pyrazolidin-4-yl]sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene is sourced from PubChem (CID 167269591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).