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

C18H27F3N3O+ — CID 8548238

IUPACN-[(2R)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
SMILESCCC[C@@H](C)NC(=O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H26F3N3O/c1-3-5-14(2)22-17(25)13-23-8-10-24(11-9-23)16-7-4-6-15(12-16)18(19,20)21/h4,6-7,12,14H,3,5,8-11,13H2,1-2H3,(H,22,25)/p+1/t14-/m1/s1
InChIKeyDJLVFNVWHDFTSF-CQSZACIVSA-O
MW358.43 g/mol
LogP1.72
Rot. Bonds6

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

N-[(2R)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide (PubChem CID 8548238) has the molecular formula C18H27F3N3O+ and a molecular weight of 358.43 g/mol. Its IUPAC name is N-[(2R)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
PubChem CID8548238
Molecular FormulaC18H27F3N3O+
Molecular Weight358.43 g/mol
Exact Mass358.21
IUPAC NameN-[(2R)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
SMILESCCC[C@@H](C)NC(=O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H26F3N3O/c1-3-5-14(2)22-17(25)13-23-8-10-24(11-9-23)16-7-4-6-15(12-16)18(19,20)21/h4,6-7,12,14H,3,5,8-11,13H2,1-2H3,(H,22,25)/p+1/t14-/m1/s1
InChIKeyDJLVFNVWHDFTSF-CQSZACIVSA-O
XLogP1.72
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2S)-butan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
CID 8548223
N-[(2S)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8748463
N-(2-methylpropylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
CID 8547713
N-(4-methylcyclohexyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
CID 8547670
2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide
CID 8691263
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-[(1S)-1-phenylbutyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 9345025
N-(furan-2-ylmethylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
CID 2125852
(2R)-N-propyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 9459892
N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 6974857
N-(2-methyl-4-oxopentan-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 51111743

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-[(2R)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide (CID 8548238) is N-[(2R)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[(2R)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[(2R)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide is CCC[C@@H](C)NC(=O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[(2R)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide?
The InChIKey is DJLVFNVWHDFTSF-CQSZACIVSA-O. The full InChI is InChI=1S/C18H26F3N3O/c1-3-5-14(2)22-17(25)13-23-8-10-24(11-9-23)16-7-4-6-15(12-16)18(19,20)21/h4,6-7,12,14H,3,5,8-11,13H2,1-2H3,(H,22,25)/p+1/t14-/m1/s1.
What are the key properties of N-[(2R)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide?
N-[(2R)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide has a molecular weight of 358.43 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8548238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).