7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide

C28H37ClF3N3O5S — CID 164515120

IUPAC7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide
SMILESCSC1CC(C)NC(=O)C1CNC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(NC3(C(F)(F)F)COC3)CC1)O2
InChIInChI=1S/C28H37ClF3N3O5S/c1-14-9-21(41-4)19(25(37)34-14)11-33-24(36)18-10-20(29)23-22(15(18)2)39-26(3,40-23)16-5-7-17(8-6-16)35-27(12-38-13-27)28(30,31)32/h10,14,16-17,19,21,35H,5-9,11-13H2,1-4H3,(H,33,36)(H,34,37)
InChIKeyWQYIATUGDQLIEO-UHFFFAOYSA-N
MW620.13 g/mol
LogP4.60
Rot. Bonds7

About 7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide

7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 164515120) has the molecular formula C28H37ClF3N3O5S and a molecular weight of 620.13 g/mol. Its IUPAC name is 7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide
PubChem CID164515120
Molecular FormulaC28H37ClF3N3O5S
Molecular Weight620.13 g/mol
Exact Mass619.21
IUPAC Name7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide
SMILESCSC1CC(C)NC(=O)C1CNC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(NC3(C(F)(F)F)COC3)CC1)O2
InChIInChI=1S/C28H37ClF3N3O5S/c1-14-9-21(41-4)19(25(37)34-14)11-33-24(36)18-10-20(29)23-22(15(18)2)39-26(3,40-23)16-5-7-17(8-6-16)35-27(12-38-13-27)28(30,31)32/h10,14,16-17,19,21,35H,5-9,11-13H2,1-4H3,(H,33,36)(H,34,37)
InChIKeyWQYIATUGDQLIEO-UHFFFAOYSA-N
XLogP4.60
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.13
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

DS-3201b
CID 126481870
Valemetostat (DS-3201)
CID 91886033
7-chloro-N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide
CID 146193011
(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 146200909
Tulmimetostat
CID 155590998
US11274095, Example 1
CID 164515115
US11274095, Example 7-Enantiomer-1
CID 164515121
US11274095, Example 10
CID 164515124
US11274095, Example 11-isomer-1
CID 164515125
US11274095, Example 12
CID 164515126
US11274095, Example 13
CID 164515127
US11274095, Example 14-Enantiomer-1
CID 164515128

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide (CID 164515120) is 7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide is CSC1CC(C)NC(=O)C1CNC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(NC3(C(F)(F)F)COC3)CC1)O2.
What is the InChIKey of 7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is WQYIATUGDQLIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClF3N3O5S/c1-14-9-21(41-4)19(25(37)34-14)11-33-24(36)18-10-20(29)23-22(15(18)2)39-26(3,40-23)16-5-7-17(8-6-16)35-27(12-38-13-27)28(30,31)32/h10,14,16-17,19,21,35H,5-9,11-13H2,1-4H3,(H,33,36)(H,34,37).
What are the key properties of 7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide?
7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 620.13 g/mol, XLogP of 4.60, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 164515120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).