N-(1-cyanocyclopentyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide

C20H27F3N4O+2 — CID 9435604

IUPACN-(1-cyanocyclopentyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESN#CC1(NC(=O)C[NH+]2CC[NH+](Cc3cccc(C(F)(F)F)c3)CC2)CCCC1
InChIInChI=1S/C20H25F3N4O/c21-20(22,23)17-5-3-4-16(12-17)13-26-8-10-27(11-9-26)14-18(28)25-19(15-24)6-1-2-7-19/h3-5,12H,1-2,6-11,13-14H2,(H,25,28)/p+2
InChIKeyASLSKFOYMFPRDW-UHFFFAOYSA-P
MW396.46 g/mol
LogP-0.06
Rot. Bonds5

About N-(1-cyanocyclopentyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide

N-(1-cyanocyclopentyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 9435604) has the molecular formula C20H27F3N4O+2 and a molecular weight of 396.46 g/mol. Its IUPAC name is N-(1-cyanocyclopentyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(1-cyanocyclopentyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID9435604
Molecular FormulaC20H27F3N4O+2
Molecular Weight396.46 g/mol
Exact Mass396.21
IUPAC NameN-(1-cyanocyclopentyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESN#CC1(NC(=O)C[NH+]2CC[NH+](Cc3cccc(C(F)(F)F)c3)CC2)CCCC1
InChIInChI=1S/C20H25F3N4O/c21-20(22,23)17-5-3-4-16(12-17)13-26-8-10-27(11-9-26)14-18(28)25-19(15-24)6-1-2-7-19/h3-5,12H,1-2,6-11,13-14H2,(H,25,28)/p+2
InChIKeyASLSKFOYMFPRDW-UHFFFAOYSA-P
XLogP-0.06
TPSA61.77 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-cyanocyclopentyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
CID 8001169
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(1-cyanocyclopentyl)acetamide
CID 8531386
N-(1-cyanocyclopentyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 60704808
N-(1-cyanocyclohexyl)-3-(trifluoromethyl)benzamide
CID 60592180
N-(3-methylphenyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435502
N-(2,4-difluorophenyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435514
N-(1-cyanocycloheptyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 30666896
(2S)-N-methyl-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8861755
methyl 1-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8741890
1-[[3-(trifluoromethyl)phenyl]methyl]cycloheptane-1-carbonitrile
CID 65389527
N-(1-cyanocyclopentyl)-2-[5-nitro-2-[3-(trifluoromethyl)anilino]anilino]acetamide
CID 42126150
N-(1-cyanocycloheptyl)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetamide
CID 30667289

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopentyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(1-cyanocyclopentyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide (CID 9435604) is N-(1-cyanocyclopentyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(1-cyanocyclopentyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(1-cyanocyclopentyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide is N#CC1(NC(=O)C[NH+]2CC[NH+](Cc3cccc(C(F)(F)F)c3)CC2)CCCC1.
What is the InChIKey of N-(1-cyanocyclopentyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is ASLSKFOYMFPRDW-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H25F3N4O/c21-20(22,23)17-5-3-4-16(12-17)13-26-8-10-27(11-9-26)14-18(28)25-19(15-24)6-1-2-7-19/h3-5,12H,1-2,6-11,13-14H2,(H,25,28)/p+2.
What are the key properties of N-(1-cyanocyclopentyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide?
N-(1-cyanocyclopentyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 396.46 g/mol, XLogP of -0.06, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopentyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 9435604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).