N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide

C20H21F3N3O3+ — CID 9035725

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1
InChIInChI=1S/C20H20F3N3O3/c21-20(22,23)15-2-4-18(24-11-15)26-7-5-14(6-8-26)19(27)25-10-13-1-3-16-17(9-13)29-12-28-16/h1-4,9,11,14H,5-8,10,12H2,(H,25,27)/p+1
InChIKeySPKCLABIAAMPDE-UHFFFAOYSA-O
MW408.40 g/mol
LogP2.78
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide (PubChem CID 9035725) has the molecular formula C20H21F3N3O3+ and a molecular weight of 408.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
PubChem CID9035725
Molecular FormulaC20H21F3N3O3+
Molecular Weight408.40 g/mol
Exact Mass408.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1
InChIInChI=1S/C20H20F3N3O3/c21-20(22,23)15-2-4-18(24-11-15)26-7-5-14(6-8-26)19(27)25-10-13-1-3-16-17(9-13)29-12-28-16/h1-4,9,11,14H,5-8,10,12H2,(H,25,27)/p+1
InChIKeySPKCLABIAAMPDE-UHFFFAOYSA-O
XLogP2.78
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-fluorophenyl)methyl]-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 9192577
2,2,2-trifluoroethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 17469999
N-(1,3-benzodioxol-5-ylmethyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carboxamide
CID 5154889
N-(1,3-benzodioxol-5-ylmethyl)-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide
CID 11511427
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 17224404
N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 25249260
N-piperidin-1-yl-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 9271804
N-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 119261589
N-(1,3-benzodioxol-5-ylmethyl)-1-(1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 3222648
1-(1,3-benzodioxol-5-yl)-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 47024223
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-diethylpyrido[2,3-b]pyrazin-7-yl)piperidine-4-carboxamide
CID 53166110
N-(1,3-benzodioxol-5-ylmethyl)-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide
CID 121118410

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide (CID 9035725) is N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide is O=C(NCc1ccc2c(c1)OCO2)C1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide?
The InChIKey is SPKCLABIAAMPDE-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20F3N3O3/c21-20(22,23)15-2-4-18(24-11-15)26-7-5-14(6-8-26)19(27)25-10-13-1-3-16-17(9-13)29-12-28-16/h1-4,9,11,14H,5-8,10,12H2,(H,25,27)/p+1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide has a molecular weight of 408.40 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 9035725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).