3-[4-(cyanomethyl)piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide

C16H21F3N4O2+2 — CID 4577522

IUPAC3-[4-(cyanomethyl)piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
SMILESN#CC[NH+]1CC[NH+](CCC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C16H19F3N4O2/c17-16(18,19)25-14-3-1-13(2-4-14)21-15(24)5-7-22-9-11-23(8-6-20)12-10-22/h1-4H,5,7-12H2,(H,21,24)/p+2
InChIKeyFEHDIOZURVOUQQ-UHFFFAOYSA-P
MW358.36 g/mol
LogP-0.78
Rot. Bonds6

About 3-[4-(cyanomethyl)piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide

3-[4-(cyanomethyl)piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide (PubChem CID 4577522) has the molecular formula C16H21F3N4O2+2 and a molecular weight of 358.36 g/mol. Its IUPAC name is 3-[4-(cyanomethyl)piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide.

Molecular Properties

Compound Name3-[4-(cyanomethyl)piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
PubChem CID4577522
Molecular FormulaC16H21F3N4O2+2
Molecular Weight358.36 g/mol
Exact Mass358.16
IUPAC Name3-[4-(cyanomethyl)piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
SMILESN#CC[NH+]1CC[NH+](CCC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C16H19F3N4O2/c17-16(18,19)25-14-3-1-13(2-4-14)21-15(24)5-7-22-9-11-23(8-6-20)12-10-22/h1-4H,5,7-12H2,(H,21,24)/p+2
InChIKeyFEHDIOZURVOUQQ-UHFFFAOYSA-P
XLogP-0.78
TPSA71.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 7289369
3,3,3-trifluoro-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 174736453
2-[4-(2-chloroprop-2-enyl)piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 8804728
N'-[4-(trifluoromethoxy)phenyl]propanediamide
CID 140529911
5-hydroxy-N-[4-(trifluoromethoxy)phenyl]pentanamide
CID 79198633
4-amino-N-[4-(trifluoromethoxy)phenyl]butanamide;hydrochloride
CID 119262786
2-(4-methylpiperidin-1-ium-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 7266495
4-(4-acetylpiperazin-1-yl)-4-oxo-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 8777313
2-naphthalen-2-yl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 18277342
2-(cyclopropylmethylamino)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 60842957
5-amino-N-[4-(trifluoromethoxy)phenyl]hexanamide
CID 82848288
4-(4-methylsulfanylphenyl)-4-oxo-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 31541809

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyanomethyl)piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide?
The IUPAC name of 3-[4-(cyanomethyl)piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide (CID 4577522) is 3-[4-(cyanomethyl)piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide.
What is the SMILES notation for 3-[4-(cyanomethyl)piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide?
The canonical SMILES for 3-[4-(cyanomethyl)piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide is N#CC[NH+]1CC[NH+](CCC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 3-[4-(cyanomethyl)piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide?
The InChIKey is FEHDIOZURVOUQQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H19F3N4O2/c17-16(18,19)25-14-3-1-13(2-4-14)21-15(24)5-7-22-9-11-23(8-6-20)12-10-22/h1-4H,5,7-12H2,(H,21,24)/p+2.
What are the key properties of 3-[4-(cyanomethyl)piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide?
3-[4-(cyanomethyl)piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide has a molecular weight of 358.36 g/mol, XLogP of -0.78, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyanomethyl)piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 4577522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).