3,3,3-trifluoro-1-[(2R,5R)-4-(4-fluorophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one

C16H20F4N2O4S — CID 69118682

IUPAC3,3,3-trifluoro-1-[(2R,5R)-4-(4-fluorophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(F)cc2)[C@H](C)CN1C(=O)C(C)(O)C(F)(F)F
InChIInChI=1S/C16H20F4N2O4S/c1-10-9-22(27(25,26)13-6-4-12(17)5-7-13)11(2)8-21(10)14(23)15(3,24)16(18,19)20/h4-7,10-11,24H,8-9H2,1-3H3/t10-,11-,15?/m1/s1
InChIKeyTYXDQYXEHJLFSB-MHSSMOFYSA-N
MW412.41 g/mol
LogP1.75
Rot. Bonds3

About 3,3,3-trifluoro-1-[(2R,5R)-4-(4-fluorophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one

3,3,3-trifluoro-1-[(2R,5R)-4-(4-fluorophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 69118682) has the molecular formula C16H20F4N2O4S and a molecular weight of 412.41 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[(2R,5R)-4-(4-fluorophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[(2R,5R)-4-(4-fluorophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
PubChem CID69118682
Molecular FormulaC16H20F4N2O4S
Molecular Weight412.41 g/mol
Exact Mass412.11
IUPAC Name3,3,3-trifluoro-1-[(2R,5R)-4-(4-fluorophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(F)cc2)[C@H](C)CN1C(=O)C(C)(O)C(F)(F)F
InChIInChI=1S/C16H20F4N2O4S/c1-10-9-22(27(25,26)13-6-4-12(17)5-7-13)11(2)8-21(10)14(23)15(3,24)16(18,19)20/h4-7,10-11,24H,8-9H2,1-3H3/t10-,11-,15?/m1/s1
InChIKeyTYXDQYXEHJLFSB-MHSSMOFYSA-N
XLogP1.75
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S,5R)-4-(3-fluorophenyl)sulfonyl-2,5-dimethylpiperazine-1-carboxylate
CID 142382073
tert-butyl (2R,5S)-4-[4-(bromomethyl)phenyl]sulfonyl-2,5-dimethylpiperazine-1-carboxylate
CID 165180512
1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine
CID 60974394
2-fluoro-1-[4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-2-methylpropan-1-one
CID 122157842
2,2,3,3,4,4,4-heptafluoro-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]butan-1-one
CID 90593088
(3R,5R)-1-(4-fluorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 755984
(2R,5R)-1,4-bis[(4-methoxyphenyl)sulfonyl]-2,5-dimethylpiperazine
CID 1294264
methyl 1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate
CID 122456120
2-(bromomethyl)-4-(4-fluorophenyl)sulfonyl-5-methylmorpholine
CID 81212012
methyl (3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 154409043
(2R,4S)-1-(4-fluorophenyl)sulfonyl-4-methylazetidine-2-carboxylic acid
CID 125485640
N-[4-[(2R,5S)-2,5-dimethyl-4-(2H-triazole-4-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 135150869

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[(2R,5R)-4-(4-fluorophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[(2R,5R)-4-(4-fluorophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one (CID 69118682) is 3,3,3-trifluoro-1-[(2R,5R)-4-(4-fluorophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[(2R,5R)-4-(4-fluorophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[(2R,5R)-4-(4-fluorophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one is C[C@@H]1CN(S(=O)(=O)c2ccc(F)cc2)[C@H](C)CN1C(=O)C(C)(O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-1-[(2R,5R)-4-(4-fluorophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The InChIKey is TYXDQYXEHJLFSB-MHSSMOFYSA-N. The full InChI is InChI=1S/C16H20F4N2O4S/c1-10-9-22(27(25,26)13-6-4-12(17)5-7-13)11(2)8-21(10)14(23)15(3,24)16(18,19)20/h4-7,10-11,24H,8-9H2,1-3H3/t10-,11-,15?/m1/s1.
What are the key properties of 3,3,3-trifluoro-1-[(2R,5R)-4-(4-fluorophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one?
3,3,3-trifluoro-1-[(2R,5R)-4-(4-fluorophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 412.41 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[(2R,5R)-4-(4-fluorophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 69118682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).