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

C21H24F3N5O+2 — CID 9288409

IUPACN-(2-cyanoethyl)-N-phenyl-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
SMILESN#CCCN(C(=O)C[NH+]1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1)c1ccccc1
InChIInChI=1S/C21H22F3N5O/c22-21(23,24)17-7-8-19(26-15-17)28-13-11-27(12-14-28)16-20(30)29(10-4-9-25)18-5-2-1-3-6-18/h1-3,5-8,15H,4,10-14,16H2/p+2
InChIKeySABNGISSLLYBRJ-UHFFFAOYSA-P
MW419.45 g/mol
LogP1.17
Rot. Bonds6

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

N-(2-cyanoethyl)-N-phenyl-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide (PubChem CID 9288409) has the molecular formula C21H24F3N5O+2 and a molecular weight of 419.45 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-phenyl-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-phenyl-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
PubChem CID9288409
Molecular FormulaC21H24F3N5O+2
Molecular Weight419.45 g/mol
Exact Mass419.19
IUPAC NameN-(2-cyanoethyl)-N-phenyl-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
SMILESN#CCCN(C(=O)C[NH+]1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1)c1ccccc1
InChIInChI=1S/C21H22F3N5O/c22-21(23,24)17-7-8-19(26-15-17)28-13-11-27(12-14-28)16-20(30)29(10-4-9-25)18-5-2-1-3-6-18/h1-3,5-8,15H,4,10-14,16H2/p+2
InChIKeySABNGISSLLYBRJ-UHFFFAOYSA-P
XLogP1.17
TPSA65.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyanoethyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide
CID 8704113
N'-[2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetyl]benzohydrazide
CID 9288222
N-(2-cyanoethyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide
CID 9257440
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 35650213
N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
CID 9288488
N-(2-cyanoethyl)-4-oxo-N-phenyl-4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butanamide
CID 56505180
N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
CID 8007055
2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide
CID 8530475
N-(2-cyanoethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide
CID 8721006
2-chloro-N-(2-cyanoethyl)-N-phenylacetamide
CID 2404872
N-(2-cyanoethyl)-N-phenyl-2-(4-phenylpiperidin-1-yl)acetamide
CID 134001832
N-(2-cyanoethyl)-N-phenyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 55520984

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-phenyl-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2-cyanoethyl)-N-phenyl-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide (CID 9288409) is N-(2-cyanoethyl)-N-phenyl-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-phenyl-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-phenyl-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide is N#CCCN(C(=O)C[NH+]1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1)c1ccccc1.
What is the InChIKey of N-(2-cyanoethyl)-N-phenyl-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide?
The InChIKey is SABNGISSLLYBRJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H22F3N5O/c22-21(23,24)17-7-8-19(26-15-17)28-13-11-27(12-14-28)16-20(30)29(10-4-9-25)18-5-2-1-3-6-18/h1-3,5-8,15H,4,10-14,16H2/p+2.
What are the key properties of N-(2-cyanoethyl)-N-phenyl-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide?
N-(2-cyanoethyl)-N-phenyl-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide has a molecular weight of 419.45 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-phenyl-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9288409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).