N-[(2S)-butan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide

C17H25F3N3O+ — CID 8548223

IUPACN-[(2S)-butan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
SMILESCC[C@H](C)NC(=O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H24F3N3O/c1-3-13(2)21-16(24)12-22-7-9-23(10-8-22)15-6-4-5-14(11-15)17(18,19)20/h4-6,11,13H,3,7-10,12H2,1-2H3,(H,21,24)/p+1/t13-/m0/s1
InChIKeyLPTYCDHZJWUKJT-ZDUSSCGKSA-O
MW344.40 g/mol
LogP1.33
Rot. Bonds5

About N-[(2S)-butan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide

N-[(2S)-butan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide (PubChem CID 8548223) has the molecular formula C17H25F3N3O+ and a molecular weight of 344.40 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
PubChem CID8548223
Molecular FormulaC17H25F3N3O+
Molecular Weight344.40 g/mol
Exact Mass344.19
IUPAC NameN-[(2S)-butan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
SMILESCC[C@H](C)NC(=O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H24F3N3O/c1-3-13(2)21-16(24)12-22-7-9-23(10-8-22)15-6-4-5-14(11-15)17(18,19)20/h4-6,11,13H,3,7-10,12H2,1-2H3,(H,21,24)/p+1/t13-/m0/s1
InChIKeyLPTYCDHZJWUKJT-ZDUSSCGKSA-O
XLogP1.33
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2R)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
CID 8548238
N-(2-methylpropylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
CID 8547713
N-[(2S)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8748463
N-(4-methylcyclohexyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
CID 8547670
N-naphthalen-2-yl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
CID 8548032
N-(1-cyanocyclopentyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
CID 8001169
N-[(2R)-butan-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8529542
N-[(2S)-butan-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8529545
N-(furan-2-ylmethylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
CID 2125852
(2S)-N-(tert-butylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanamide
CID 9459944
N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 6974857
N-[(2R)-butan-2-yl]-2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9443858

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide (CID 8548223) is N-[(2S)-butan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide is CC[C@H](C)NC(=O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide?
The InChIKey is LPTYCDHZJWUKJT-ZDUSSCGKSA-O. The full InChI is InChI=1S/C17H24F3N3O/c1-3-13(2)21-16(24)12-22-7-9-23(10-8-22)15-6-4-5-14(11-15)17(18,19)20/h4-6,11,13H,3,7-10,12H2,1-2H3,(H,21,24)/p+1/t13-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide?
N-[(2S)-butan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide has a molecular weight of 344.40 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8548223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).