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

C27H35Cl2F2N3O5S — CID 164515116

IUPAC7-chloro-N-[(6-chloro-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide
SMILESCSC1CC(Cl)NC(=O)C1CNC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(N3CC(OC(F)F)C3)CC1)O2
InChIInChI=1S/C27H35Cl2F2N3O5S/c1-13-17(24(35)32-10-18-20(40-3)9-21(29)33-25(18)36)8-19(28)23-22(13)38-27(2,39-23)14-4-6-15(7-5-14)34-11-16(12-34)37-26(30)31/h8,14-16,18,20-21,26H,4-7,9-12H2,1-3H3,(H,32,35)(H,33,36)
InChIKeyWFAGFEKNYNBYBI-UHFFFAOYSA-N
MW622.56 g/mol
LogP4.78
Rot. Bonds8

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

7-chloro-N-[(6-chloro-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide (PubChem CID 164515116) has the molecular formula C27H35Cl2F2N3O5S and a molecular weight of 622.56 g/mol. Its IUPAC name is 7-chloro-N-[(6-chloro-4-methylsulfanyl-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-[(6-chloro-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide
PubChem CID164515116
Molecular FormulaC27H35Cl2F2N3O5S
Molecular Weight622.56 g/mol
Exact Mass621.16
IUPAC Name7-chloro-N-[(6-chloro-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide
SMILESCSC1CC(Cl)NC(=O)C1CNC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(N3CC(OC(F)F)C3)CC1)O2
InChIInChI=1S/C27H35Cl2F2N3O5S/c1-13-17(24(35)32-10-18-20(40-3)9-21(29)33-25(18)36)8-19(28)23-22(13)38-27(2,39-23)14-4-6-15(7-5-14)34-11-16(12-34)37-26(30)31/h8,14-16,18,20-21,26H,4-7,9-12H2,1-3H3,(H,32,35)(H,33,36)
InChIKeyWFAGFEKNYNBYBI-UHFFFAOYSA-N
XLogP4.78
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.56
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(6-chloro-4-methylsulfanyl-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-[(6-chloro-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide (CID 164515116) is 7-chloro-N-[(6-chloro-4-methylsulfanyl-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-[(6-chloro-4-methylsulfanyl-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-[(6-chloro-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide is CSC1CC(Cl)NC(=O)C1CNC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(N3CC(OC(F)F)C3)CC1)O2.
What is the InChIKey of 7-chloro-N-[(6-chloro-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide?
The InChIKey is WFAGFEKNYNBYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35Cl2F2N3O5S/c1-13-17(24(35)32-10-18-20(40-3)9-21(29)33-25(18)36)8-19(28)23-22(13)38-27(2,39-23)14-4-6-15(7-5-14)34-11-16(12-34)37-26(30)31/h8,14-16,18,20-21,26H,4-7,9-12H2,1-3H3,(H,32,35)(H,33,36).
What are the key properties of 7-chloro-N-[(6-chloro-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide?
7-chloro-N-[(6-chloro-4-methylsulfanyl-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 622.56 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(6-chloro-4-methylsulfanyl-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 164515116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).