N-cyclohexyl-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide

C18H27F3N4O+2 — CID 9288514

IUPACN-cyclohexyl-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1)NC1CCCCC1
InChIInChI=1S/C18H25F3N4O/c19-18(20,21)14-6-7-16(22-12-14)25-10-8-24(9-11-25)13-17(26)23-15-4-2-1-3-5-15/h6-7,12,15H,1-5,8-11,13H2,(H,23,26)/p+2
InChIKeyCEQOTZDIHQUWRG-UHFFFAOYSA-P
MW372.44 g/mol
LogP0.67
Rot. Bonds4

About N-cyclohexyl-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide

N-cyclohexyl-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide (PubChem CID 9288514) has the molecular formula C18H27F3N4O+2 and a molecular weight of 372.44 g/mol. Its IUPAC name is N-cyclohexyl-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
PubChem CID9288514
Molecular FormulaC18H27F3N4O+2
Molecular Weight372.44 g/mol
Exact Mass372.21
IUPAC NameN-cyclohexyl-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1)NC1CCCCC1
InChIInChI=1S/C18H25F3N4O/c19-18(20,21)14-6-7-16(22-12-14)25-10-8-24(9-11-25)13-17(26)23-15-4-2-1-3-5-15/h6-7,12,15H,1-5,8-11,13H2,(H,23,26)/p+2
InChIKeyCEQOTZDIHQUWRG-UHFFFAOYSA-P
XLogP0.67
TPSA50.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N'-[2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetyl]benzohydrazide
CID 9288222
N-[(2-chlorophenyl)methyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
CID 9288424
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
CID 2533242
N-[(1R)-1-thiophen-2-ylethyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
CID 9288366
N-(2-methoxy-5-methylphenyl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
CID 9288400
N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
CID 9288488
methyl 4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]benzoate
CID 9288374
N-piperidin-1-yl-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 9271804
N-(4-methylcyclohexyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
CID 8547670
N-(2-cyanoethyl)-N-phenyl-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
CID 9288409
2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione
CID 9240082
N-cyclohexyl-2-pyrrolidin-1-ium-1-ylacetamide
CID 7479160

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-cyclohexyl-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide (CID 9288514) is N-cyclohexyl-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide is O=C(C[NH+]1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide?
The InChIKey is CEQOTZDIHQUWRG-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H25F3N4O/c19-18(20,21)14-6-7-16(22-12-14)25-10-8-24(9-11-25)13-17(26)23-15-4-2-1-3-5-15/h6-7,12,15H,1-5,8-11,13H2,(H,23,26)/p+2.
What are the key properties of N-cyclohexyl-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide?
N-cyclohexyl-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide has a molecular weight of 372.44 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9288514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).