N-[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-methylsulfonylbenzamide

C23H31F2N5O3SSi — CID 171824862

IUPACN-[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-methylsulfonylbenzamide
SMILESC[Si]1(C)CCN(c2cc(S(C)(=O)=O)ccc2C(=O)Nc2nccc(N3CCC(F)(F)CC3)n2)CC1
InChIInChI=1S/C23H31F2N5O3SSi/c1-34(32,33)17-4-5-18(19(16-17)29-12-14-35(2,3)15-13-29)21(31)28-22-26-9-6-20(27-22)30-10-7-23(24,25)8-11-30/h4-6,9,16H,7-8,10-15H2,1-3H3,(H,26,27,28,31)
InChIKeyBSNZBWUMVBBWNK-UHFFFAOYSA-N
MW523.68 g/mol
LogP3.90
Rot. Bonds5

About N-[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-methylsulfonylbenzamide

N-[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-methylsulfonylbenzamide (PubChem CID 171824862) has the molecular formula C23H31F2N5O3SSi and a molecular weight of 523.68 g/mol. Its IUPAC name is N-[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-methylsulfonylbenzamide
PubChem CID171824862
Molecular FormulaC23H31F2N5O3SSi
Molecular Weight523.68 g/mol
Exact Mass523.19
IUPAC NameN-[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-methylsulfonylbenzamide
SMILESC[Si]1(C)CCN(c2cc(S(C)(=O)=O)ccc2C(=O)Nc2nccc(N3CCC(F)(F)CC3)n2)CC1
InChIInChI=1S/C23H31F2N5O3SSi/c1-34(32,33)17-4-5-18(19(16-17)29-12-14-35(2,3)15-13-29)21(31)28-22-26-9-6-20(27-22)30-10-7-23(24,25)8-11-30/h4-6,9,16H,7-8,10-15H2,1-3H3,(H,26,27,28,31)
InChIKeyBSNZBWUMVBBWNK-UHFFFAOYSA-N
XLogP3.90
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.68
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-methylsulfonylbenzamide?
The IUPAC name of N-[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-methylsulfonylbenzamide (CID 171824862) is N-[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-methylsulfonylbenzamide.
What is the SMILES notation for N-[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-methylsulfonylbenzamide?
The canonical SMILES for N-[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-methylsulfonylbenzamide is C[Si]1(C)CCN(c2cc(S(C)(=O)=O)ccc2C(=O)Nc2nccc(N3CCC(F)(F)CC3)n2)CC1.
What is the InChIKey of N-[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-methylsulfonylbenzamide?
The InChIKey is BSNZBWUMVBBWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F2N5O3SSi/c1-34(32,33)17-4-5-18(19(16-17)29-12-14-35(2,3)15-13-29)21(31)28-22-26-9-6-20(27-22)30-10-7-23(24,25)8-11-30/h4-6,9,16H,7-8,10-15H2,1-3H3,(H,26,27,28,31).
What are the key properties of N-[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-methylsulfonylbenzamide?
N-[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-methylsulfonylbenzamide has a molecular weight of 523.68 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-methylsulfonylbenzamide is sourced from PubChem (CID 171824862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).