1-[(2,5-difluoro-4-methylsulfonylphenyl)methyl]-3-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-1,3-diazinan-2-one

C20H22F5N5O4S — CID 71572005

IUPAC1-[(2,5-difluoro-4-methylsulfonylphenyl)methyl]-3-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-1,3-diazinan-2-one
SMILESCS(=O)(=O)c1cc(F)c(CN2CCCN(C3CCN(c4noc(C(F)(F)F)n4)CC3)C2=O)cc1F
InChIInChI=1S/C20H22F5N5O4S/c1-35(32,33)16-10-14(21)12(9-15(16)22)11-29-5-2-6-30(19(29)31)13-3-7-28(8-4-13)18-26-17(34-27-18)20(23,24)25/h9-10,13H,2-8,11H2,1H3
InChIKeyYXHNKKLLWHZQQA-UHFFFAOYSA-N
MW523.48 g/mol
LogP3.07
Rot. Bonds5

About 1-[(2,5-difluoro-4-methylsulfonylphenyl)methyl]-3-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-1,3-diazinan-2-one

1-[(2,5-difluoro-4-methylsulfonylphenyl)methyl]-3-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-1,3-diazinan-2-one (PubChem CID 71572005) has the molecular formula C20H22F5N5O4S and a molecular weight of 523.48 g/mol. Its IUPAC name is 1-[(2,5-difluoro-4-methylsulfonylphenyl)methyl]-3-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[(2,5-difluoro-4-methylsulfonylphenyl)methyl]-3-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-1,3-diazinan-2-one
PubChem CID71572005
Molecular FormulaC20H22F5N5O4S
Molecular Weight523.48 g/mol
Exact Mass523.13
IUPAC Name1-[(2,5-difluoro-4-methylsulfonylphenyl)methyl]-3-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-1,3-diazinan-2-one
SMILESCS(=O)(=O)c1cc(F)c(CN2CCCN(C3CCN(c4noc(C(F)(F)F)n4)CC3)C2=O)cc1F
InChIInChI=1S/C20H22F5N5O4S/c1-35(32,33)16-10-14(21)12(9-15(16)22)11-29-5-2-6-30(19(29)31)13-3-7-28(8-4-13)18-26-17(34-27-18)20(23,24)25/h9-10,13H,2-8,11H2,1H3
InChIKeyYXHNKKLLWHZQQA-UHFFFAOYSA-N
XLogP3.07
TPSA99.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.48
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluoro-4-methylsulfonylphenyl)methyl]-3-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-1,3-diazinan-2-one?
The IUPAC name of 1-[(2,5-difluoro-4-methylsulfonylphenyl)methyl]-3-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-1,3-diazinan-2-one (CID 71572005) is 1-[(2,5-difluoro-4-methylsulfonylphenyl)methyl]-3-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-[(2,5-difluoro-4-methylsulfonylphenyl)methyl]-3-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-1,3-diazinan-2-one?
The canonical SMILES for 1-[(2,5-difluoro-4-methylsulfonylphenyl)methyl]-3-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-1,3-diazinan-2-one is CS(=O)(=O)c1cc(F)c(CN2CCCN(C3CCN(c4noc(C(F)(F)F)n4)CC3)C2=O)cc1F.
What is the InChIKey of 1-[(2,5-difluoro-4-methylsulfonylphenyl)methyl]-3-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-1,3-diazinan-2-one?
The InChIKey is YXHNKKLLWHZQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F5N5O4S/c1-35(32,33)16-10-14(21)12(9-15(16)22)11-29-5-2-6-30(19(29)31)13-3-7-28(8-4-13)18-26-17(34-27-18)20(23,24)25/h9-10,13H,2-8,11H2,1H3.
What are the key properties of 1-[(2,5-difluoro-4-methylsulfonylphenyl)methyl]-3-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-1,3-diazinan-2-one?
1-[(2,5-difluoro-4-methylsulfonylphenyl)methyl]-3-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-1,3-diazinan-2-one has a molecular weight of 523.48 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluoro-4-methylsulfonylphenyl)methyl]-3-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-1,3-diazinan-2-one is sourced from PubChem (CID 71572005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).