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

C18H26F3N4O2+ — CID 8547713

IUPACN-(2-methylpropylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
SMILESCC(C)CNC(=O)NC(=O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H25F3N4O2/c1-13(2)11-22-17(27)23-16(26)12-24-6-8-25(9-7-24)15-5-3-4-14(10-15)18(19,20)21/h3-5,10,13H,6-9,11-12H2,1-2H3,(H2,22,23,26,27)/p+1
InChIKeyNDPNKXWAVXDUJJ-UHFFFAOYSA-O
MW387.43 g/mol
LogP0.89
Rot. Bonds5

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

N-(2-methylpropylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide (PubChem CID 8547713) has the molecular formula C18H26F3N4O2+ and a molecular weight of 387.43 g/mol. Its IUPAC name is N-(2-methylpropylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-methylpropylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
PubChem CID8547713
Molecular FormulaC18H26F3N4O2+
Molecular Weight387.43 g/mol
Exact Mass387.20
IUPAC NameN-(2-methylpropylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
SMILESCC(C)CNC(=O)NC(=O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H25F3N4O2/c1-13(2)11-22-17(27)23-16(26)12-24-6-8-25(9-7-24)15-5-3-4-14(10-15)18(19,20)21/h3-5,10,13H,6-9,11-12H2,1-2H3,(H2,22,23,26,27)/p+1
InChIKeyNDPNKXWAVXDUJJ-UHFFFAOYSA-O
XLogP0.89
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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-(furan-2-ylmethylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
CID 2125852
N-[(2R)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
CID 8548238
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
2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-methylpropylcarbamoyl)acetamide
CID 8687005
N-(1-cyanocyclopentyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
CID 8001169
(2S)-N-(tert-butylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanamide
CID 9459944
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8593075
N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 6974857
N-(tert-butylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 2088202
N-(2-methylpropyl)-6-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidine-5-carboxamide
CID 24719423

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2-methylpropylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide (CID 8547713) is N-(2-methylpropylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2-methylpropylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2-methylpropylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide is CC(C)CNC(=O)NC(=O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-(2-methylpropylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide?
The InChIKey is NDPNKXWAVXDUJJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H25F3N4O2/c1-13(2)11-22-17(27)23-16(26)12-24-6-8-25(9-7-24)15-5-3-4-14(10-15)18(19,20)21/h3-5,10,13H,6-9,11-12H2,1-2H3,(H2,22,23,26,27)/p+1.
What are the key properties of N-(2-methylpropylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide?
N-(2-methylpropylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide has a molecular weight of 387.43 g/mol, XLogP of 0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8547713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).