2-methyl-N-[1,1,1,3,3-pentafluoro-4-oxo-4-piperidin-1-yl-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propane-2-sulfinamide

C23H30F8N2O3S — CID 86685883

IUPAC2-methyl-N-[1,1,1,3,3-pentafluoro-4-oxo-4-piperidin-1-yl-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propane-2-sulfinamide
SMILESCC(C)(C)S(=O)NC(c1ccc(OCCCC(F)(F)F)cc1)(C(F)(F)F)C(F)(F)C(=O)N1CCCCC1
InChIInChI=1S/C23H30F8N2O3S/c1-19(2,3)37(35)32-21(23(29,30)31,22(27,28)18(34)33-13-5-4-6-14-33)16-8-10-17(11-9-16)36-15-7-12-20(24,25)26/h8-11,32H,4-7,12-15H2,1-3H3
InChIKeyIDTLMNDUYKHSQZ-UHFFFAOYSA-N
MW566.56 g/mol
LogP5.87
Rot. Bonds9

About 2-methyl-N-[1,1,1,3,3-pentafluoro-4-oxo-4-piperidin-1-yl-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propane-2-sulfinamide

2-methyl-N-[1,1,1,3,3-pentafluoro-4-oxo-4-piperidin-1-yl-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propane-2-sulfinamide (PubChem CID 86685883) has the molecular formula C23H30F8N2O3S and a molecular weight of 566.56 g/mol. Its IUPAC name is 2-methyl-N-[1,1,1,3,3-pentafluoro-4-oxo-4-piperidin-1-yl-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propane-2-sulfinamide.

Molecular Properties

Compound Name2-methyl-N-[1,1,1,3,3-pentafluoro-4-oxo-4-piperidin-1-yl-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propane-2-sulfinamide
PubChem CID86685883
Molecular FormulaC23H30F8N2O3S
Molecular Weight566.56 g/mol
Exact Mass566.18
IUPAC Name2-methyl-N-[1,1,1,3,3-pentafluoro-4-oxo-4-piperidin-1-yl-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propane-2-sulfinamide
SMILESCC(C)(C)S(=O)NC(c1ccc(OCCCC(F)(F)F)cc1)(C(F)(F)F)C(F)(F)C(=O)N1CCCCC1
InChIInChI=1S/C23H30F8N2O3S/c1-19(2,3)37(35)32-21(23(29,30)31,22(27,28)18(34)33-13-5-4-6-14-33)16-8-10-17(11-9-16)36-15-7-12-20(24,25)26/h8-11,32H,4-7,12-15H2,1-3H3
InChIKeyIDTLMNDUYKHSQZ-UHFFFAOYSA-N
XLogP5.87
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.56
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-N-[1,1,1,3,3-pentafluoro-4-oxo-4-piperidin-1-yl-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propane-2-sulfinamide with MolForge

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Related Compounds

2-methyl-N-[1,1,1,3,3-pentafluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propane-2-sulfinamide
CID 86685885
4-(4-tert-butylphenoxy)-1-piperidin-1-ylbutan-1-one
CID 19173677
N-[3-(4-tert-butylphenoxy)propyl]pyrrolidine-1-carboxamide
CID 108882798
2-methylbutan-2-yl 4-(4,4,4-trifluorobutoxy)benzoate
CID 145345570
(E)-3-(4-tert-butylphenyl)-1-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-en-1-one
CID 129017227
2-(4-tert-butylphenoxy)-1-piperidin-1-ylethanone
CID 19169351
(3S)-3-(tert-butylsulfinylmethyl)-1-(5-cyclopropylthiophen-2-yl)-4,4,4-trifluoro-3-[4-(4,4,4-trifluorobutoxy)phenyl]butan-1-one
CID 160765114
4-(4,4,4-trifluorobutoxy)benzenecarboperoxoic acid
CID 146939193
1-(4-butoxyphenyl)-5,5,5-trifluoropentan-1-one
CID 105123323
2-[4-(4,4,4-trifluorobutoxy)anilino]ethyl acetate
CID 142257655
1-[4-[4-(4-tert-butylphenoxy)butanoyl]-1,4-diazepan-1-yl]pentan-1-one
CID 108546968
N-[[4-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine
CID 115513082

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1,1,1,3,3-pentafluoro-4-oxo-4-piperidin-1-yl-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propane-2-sulfinamide?
The IUPAC name of 2-methyl-N-[1,1,1,3,3-pentafluoro-4-oxo-4-piperidin-1-yl-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propane-2-sulfinamide (CID 86685883) is 2-methyl-N-[1,1,1,3,3-pentafluoro-4-oxo-4-piperidin-1-yl-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propane-2-sulfinamide.
What is the SMILES notation for 2-methyl-N-[1,1,1,3,3-pentafluoro-4-oxo-4-piperidin-1-yl-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propane-2-sulfinamide?
The canonical SMILES for 2-methyl-N-[1,1,1,3,3-pentafluoro-4-oxo-4-piperidin-1-yl-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propane-2-sulfinamide is CC(C)(C)S(=O)NC(c1ccc(OCCCC(F)(F)F)cc1)(C(F)(F)F)C(F)(F)C(=O)N1CCCCC1.
What is the InChIKey of 2-methyl-N-[1,1,1,3,3-pentafluoro-4-oxo-4-piperidin-1-yl-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propane-2-sulfinamide?
The InChIKey is IDTLMNDUYKHSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F8N2O3S/c1-19(2,3)37(35)32-21(23(29,30)31,22(27,28)18(34)33-13-5-4-6-14-33)16-8-10-17(11-9-16)36-15-7-12-20(24,25)26/h8-11,32H,4-7,12-15H2,1-3H3.
What are the key properties of 2-methyl-N-[1,1,1,3,3-pentafluoro-4-oxo-4-piperidin-1-yl-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propane-2-sulfinamide?
2-methyl-N-[1,1,1,3,3-pentafluoro-4-oxo-4-piperidin-1-yl-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propane-2-sulfinamide has a molecular weight of 566.56 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1,1,1,3,3-pentafluoro-4-oxo-4-piperidin-1-yl-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propane-2-sulfinamide is sourced from PubChem (CID 86685883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).