7-chloro-N-[(4-chloro-6-methyl-2-oxopiperidin-3-yl)methyl]-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide

C27H35Cl2F2N3O5 — CID 164515127

IUPAC7-chloro-N-[(4-chloro-6-methyl-2-oxopiperidin-3-yl)methyl]-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide
SMILESCc1c(C(=O)NCC2C(=O)NC(C)CC2Cl)cc(Cl)c2c1OC(C)(C1CCC(N3CC(OC(F)F)C3)CC1)O2
InChIInChI=1S/C27H35Cl2F2N3O5/c1-13-8-20(28)19(25(36)33-13)10-32-24(35)18-9-21(29)23-22(14(18)2)38-27(3,39-23)15-4-6-16(7-5-15)34-11-17(12-34)37-26(30)31/h9,13,15-17,19-20,26H,4-8,10-12H2,1-3H3,(H,32,35)(H,33,36)
InChIKeyZOHSEGWQNQYFHR-UHFFFAOYSA-N
MW590.50 g/mol
LogP4.48
Rot. Bonds7

About 7-chloro-N-[(4-chloro-6-methyl-2-oxopiperidin-3-yl)methyl]-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide

7-chloro-N-[(4-chloro-6-methyl-2-oxopiperidin-3-yl)methyl]-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide (PubChem CID 164515127) has the molecular formula C27H35Cl2F2N3O5 and a molecular weight of 590.50 g/mol. Its IUPAC name is 7-chloro-N-[(4-chloro-6-methyl-2-oxopiperidin-3-yl)methyl]-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[(4-chloro-6-methyl-2-oxopiperidin-3-yl)methyl]-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide
PubChem CID164515127
Molecular FormulaC27H35Cl2F2N3O5
Molecular Weight590.50 g/mol
Exact Mass589.19
IUPAC Name7-chloro-N-[(4-chloro-6-methyl-2-oxopiperidin-3-yl)methyl]-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide
SMILESCc1c(C(=O)NCC2C(=O)NC(C)CC2Cl)cc(Cl)c2c1OC(C)(C1CCC(N3CC(OC(F)F)C3)CC1)O2
InChIInChI=1S/C27H35Cl2F2N3O5/c1-13-8-20(28)19(25(36)33-13)10-32-24(35)18-9-21(29)23-22(14(18)2)38-27(3,39-23)15-4-6-16(7-5-15)34-11-17(12-34)37-26(30)31/h9,13,15-17,19-20,26H,4-8,10-12H2,1-3H3,(H,32,35)(H,33,36)
InChIKeyZOHSEGWQNQYFHR-UHFFFAOYSA-N
XLogP4.48
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.50
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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 6-Enantiomer-1
CID 164515120
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 14-Enantiomer-1
CID 164515128

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(4-chloro-6-methyl-2-oxopiperidin-3-yl)methyl]-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-chloro-N-[(4-chloro-6-methyl-2-oxopiperidin-3-yl)methyl]-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide (CID 164515127) is 7-chloro-N-[(4-chloro-6-methyl-2-oxopiperidin-3-yl)methyl]-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-chloro-N-[(4-chloro-6-methyl-2-oxopiperidin-3-yl)methyl]-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-chloro-N-[(4-chloro-6-methyl-2-oxopiperidin-3-yl)methyl]-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide is Cc1c(C(=O)NCC2C(=O)NC(C)CC2Cl)cc(Cl)c2c1OC(C)(C1CCC(N3CC(OC(F)F)C3)CC1)O2.
What is the InChIKey of 7-chloro-N-[(4-chloro-6-methyl-2-oxopiperidin-3-yl)methyl]-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide?
The InChIKey is ZOHSEGWQNQYFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35Cl2F2N3O5/c1-13-8-20(28)19(25(36)33-13)10-32-24(35)18-9-21(29)23-22(14(18)2)38-27(3,39-23)15-4-6-16(7-5-15)34-11-17(12-34)37-26(30)31/h9,13,15-17,19-20,26H,4-8,10-12H2,1-3H3,(H,32,35)(H,33,36).
What are the key properties of 7-chloro-N-[(4-chloro-6-methyl-2-oxopiperidin-3-yl)methyl]-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide?
7-chloro-N-[(4-chloro-6-methyl-2-oxopiperidin-3-yl)methyl]-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 590.50 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(4-chloro-6-methyl-2-oxopiperidin-3-yl)methyl]-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 164515127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).