(3S)-3-(2,6-difluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]piperidin-2-one

C20H22F5N5O4S — CID 56941649

IUPAC(3S)-3-(2,6-difluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]piperidin-2-one
SMILESCS(=O)(=O)c1cc(F)c(N[C@H]2CCCN(C3CCN(c4noc(C(F)(F)F)n4)CC3)C2=O)c(F)c1
InChIInChI=1S/C20H22F5N5O4S/c1-35(32,33)12-9-13(21)16(14(22)10-12)26-15-3-2-6-30(17(15)31)11-4-7-29(8-5-11)19-27-18(34-28-19)20(23,24)25/h9-11,15,26H,2-8H2,1H3/t15-/m0/s1
InChIKeyMZNVLYPMEQCSAN-HNNXBMFYSA-N
MW523.48 g/mol
LogP2.84
Rot. Bonds5

About (3S)-3-(2,6-difluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]piperidin-2-one

(3S)-3-(2,6-difluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]piperidin-2-one (PubChem CID 56941649) has the molecular formula C20H22F5N5O4S and a molecular weight of 523.48 g/mol. Its IUPAC name is (3S)-3-(2,6-difluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-(2,6-difluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]piperidin-2-one
PubChem CID56941649
Molecular FormulaC20H22F5N5O4S
Molecular Weight523.48 g/mol
Exact Mass523.13
IUPAC Name(3S)-3-(2,6-difluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]piperidin-2-one
SMILESCS(=O)(=O)c1cc(F)c(N[C@H]2CCCN(C3CCN(c4noc(C(F)(F)F)n4)CC3)C2=O)c(F)c1
InChIInChI=1S/C20H22F5N5O4S/c1-35(32,33)12-9-13(21)16(14(22)10-12)26-15-3-2-6-30(17(15)31)11-4-7-29(8-5-11)19-27-18(34-28-19)20(23,24)25/h9-11,15,26H,2-8H2,1H3/t15-/m0/s1
InChIKeyMZNVLYPMEQCSAN-HNNXBMFYSA-N
XLogP2.84
TPSA108.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.48
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,6-difluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]piperidin-2-one?
The IUPAC name of (3S)-3-(2,6-difluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]piperidin-2-one (CID 56941649) is (3S)-3-(2,6-difluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]piperidin-2-one.
What is the SMILES notation for (3S)-3-(2,6-difluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]piperidin-2-one?
The canonical SMILES for (3S)-3-(2,6-difluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]piperidin-2-one is CS(=O)(=O)c1cc(F)c(N[C@H]2CCCN(C3CCN(c4noc(C(F)(F)F)n4)CC3)C2=O)c(F)c1.
What is the InChIKey of (3S)-3-(2,6-difluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]piperidin-2-one?
The InChIKey is MZNVLYPMEQCSAN-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22F5N5O4S/c1-35(32,33)12-9-13(21)16(14(22)10-12)26-15-3-2-6-30(17(15)31)11-4-7-29(8-5-11)19-27-18(34-28-19)20(23,24)25/h9-11,15,26H,2-8H2,1H3/t15-/m0/s1.
What are the key properties of (3S)-3-(2,6-difluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]piperidin-2-one?
(3S)-3-(2,6-difluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]piperidin-2-one has a molecular weight of 523.48 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,6-difluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]piperidin-2-one is sourced from PubChem (CID 56941649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).