N-[(2S)-pentan-2-yl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide

C18H26F3N3O3S — CID 8749052

IUPACN-[(2S)-pentan-2-yl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
SMILESCCC[C@H](C)NC(=O)CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C18H26F3N3O3S/c1-3-6-14(2)22-17(25)13-23-9-11-24(12-10-23)28(26,27)16-8-5-4-7-15(16)18(19,20)21/h4-5,7-8,14H,3,6,9-13H2,1-2H3,(H,22,25)/t14-/m0/s1
InChIKeyMMQZCHHYEHTBBN-AWEZNQCLSA-N
MW421.49 g/mol
LogP2.32
Rot. Bonds7

About N-[(2S)-pentan-2-yl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide

N-[(2S)-pentan-2-yl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide (PubChem CID 8749052) has the molecular formula C18H26F3N3O3S and a molecular weight of 421.49 g/mol. Its IUPAC name is N-[(2S)-pentan-2-yl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-pentan-2-yl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
PubChem CID8749052
Molecular FormulaC18H26F3N3O3S
Molecular Weight421.49 g/mol
Exact Mass421.16
IUPAC NameN-[(2S)-pentan-2-yl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
SMILESCCC[C@H](C)NC(=O)CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C18H26F3N3O3S/c1-3-6-14(2)22-17(25)13-23-9-11-24(12-10-23)28(26,27)16-8-5-4-7-15(16)18(19,20)21/h4-5,7-8,14H,3,6,9-13H2,1-2H3,(H,22,25)/t14-/m0/s1
InChIKeyMMQZCHHYEHTBBN-AWEZNQCLSA-N
XLogP2.32
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-3-methylbutan-2-yl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 8553864
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(2R)-pentan-2-yl]acetamide
CID 8744706
N-[2-(trifluoromethyl)phenyl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]acetamide
CID 3722785
N-butan-2-yl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 42913680
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(2R)-pentan-2-yl]acetamide
CID 8744101
(2S)-N-propyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
CID 9493459
N-[(2S)-pentan-2-yl]-2-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 9393707
(2R)-2-methyl-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile
CID 8689830
N-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide
CID 2462700
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-N-[(2S)-pentan-2-yl]acetamide
CID 8746936
2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]-N-pentan-2-ylacetamide
CID 47020753
N-butan-2-yl-2-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 46572180

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-pentan-2-yl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide?
The IUPAC name of N-[(2S)-pentan-2-yl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide (CID 8749052) is N-[(2S)-pentan-2-yl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide.
What is the SMILES notation for N-[(2S)-pentan-2-yl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide?
The canonical SMILES for N-[(2S)-pentan-2-yl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide is CCC[C@H](C)NC(=O)CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of N-[(2S)-pentan-2-yl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide?
The InChIKey is MMQZCHHYEHTBBN-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26F3N3O3S/c1-3-6-14(2)22-17(25)13-23-9-11-24(12-10-23)28(26,27)16-8-5-4-7-15(16)18(19,20)21/h4-5,7-8,14H,3,6,9-13H2,1-2H3,(H,22,25)/t14-/m0/s1.
What are the key properties of N-[(2S)-pentan-2-yl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide?
N-[(2S)-pentan-2-yl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide has a molecular weight of 421.49 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-pentan-2-yl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide is sourced from PubChem (CID 8749052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).