N-(1,3-benzodioxol-5-yl)-1-[2-(2,3,4,5,6-pentafluorophenyl)acetyl]piperidine-4-carboxamide

C21H17F5N2O4 — CID 16575048

IUPACN-(1,3-benzodioxol-5-yl)-1-[2-(2,3,4,5,6-pentafluorophenyl)acetyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)Cc2c(F)c(F)c(F)c(F)c2F)CC1
InChIInChI=1S/C21H17F5N2O4/c22-16-12(17(23)19(25)20(26)18(16)24)8-15(29)28-5-3-10(4-6-28)21(30)27-11-1-2-13-14(7-11)32-9-31-13/h1-2,7,10H,3-6,8-9H2,(H,27,30)
InChIKeyNERVPOYEOOYCNK-UHFFFAOYSA-N
MW456.37 g/mol
LogP3.53
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-1-[2-(2,3,4,5,6-pentafluorophenyl)acetyl]piperidine-4-carboxamide

N-(1,3-benzodioxol-5-yl)-1-[2-(2,3,4,5,6-pentafluorophenyl)acetyl]piperidine-4-carboxamide (PubChem CID 16575048) has the molecular formula C21H17F5N2O4 and a molecular weight of 456.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-[2-(2,3,4,5,6-pentafluorophenyl)acetyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-[2-(2,3,4,5,6-pentafluorophenyl)acetyl]piperidine-4-carboxamide
PubChem CID16575048
Molecular FormulaC21H17F5N2O4
Molecular Weight456.37 g/mol
Exact Mass456.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-[2-(2,3,4,5,6-pentafluorophenyl)acetyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)Cc2c(F)c(F)c(F)c(F)c2F)CC1
InChIInChI=1S/C21H17F5N2O4/c22-16-12(17(23)19(25)20(26)18(16)24)8-15(29)28-5-3-10(4-6-28)21(30)27-11-1-2-13-14(7-11)32-9-31-13/h1-2,7,10H,3-6,8-9H2,(H,27,30)
InChIKeyNERVPOYEOOYCNK-UHFFFAOYSA-N
XLogP3.53
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-yl)-1-(cubane-1-carbonyl)piperidine-4-carboxamide
CID 166433775
4-N-(1,3-benzodioxol-5-yl)-1-N-ethyl-1-N-propan-2-ylpiperidine-1,4-dicarboxamide
CID 166188583
N-(1,3-benzodioxol-5-yl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 17224462
N-(1,3-benzodioxol-5-yl)-1-[2-(2,6-dichlorophenoxy)acetyl]piperidine-4-carboxamide
CID 17474650
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methylphenyl)acetyl]piperidine-4-carboxamide
CID 113008337
N-(1,3-benzodioxol-5-yl)-1-[2-(2-chlorophenoxy)acetyl]piperidine-4-carboxamide
CID 17466076
N-(1,3-benzodioxol-5-yl)-1-(3-thiophen-2-ylpropanoyl)piperidine-4-carboxamide
CID 41411099
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-thiophen-2-ylacetyl)piperidine-4-carboxamide
CID 113008331
3-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid
CID 146134401
N-(1,3-benzodioxol-5-yl)-1-[1-(3,5-difluorophenyl)ethyl]piperidine-4-carboxamide
CID 167799507
N-(1,3-benzodioxol-5-yl)-1-(5-methylthiophene-2-carbonyl)piperidine-4-carboxamide
CID 41410894
N-(1,3-benzodioxol-5-yl)-1-[(2,6-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 43921459

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[2-(2,3,4,5,6-pentafluorophenyl)acetyl]piperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[2-(2,3,4,5,6-pentafluorophenyl)acetyl]piperidine-4-carboxamide (CID 16575048) is N-(1,3-benzodioxol-5-yl)-1-[2-(2,3,4,5,6-pentafluorophenyl)acetyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-[2-(2,3,4,5,6-pentafluorophenyl)acetyl]piperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-[2-(2,3,4,5,6-pentafluorophenyl)acetyl]piperidine-4-carboxamide is O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)Cc2c(F)c(F)c(F)c(F)c2F)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-[2-(2,3,4,5,6-pentafluorophenyl)acetyl]piperidine-4-carboxamide?
The InChIKey is NERVPOYEOOYCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F5N2O4/c22-16-12(17(23)19(25)20(26)18(16)24)8-15(29)28-5-3-10(4-6-28)21(30)27-11-1-2-13-14(7-11)32-9-31-13/h1-2,7,10H,3-6,8-9H2,(H,27,30).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-[2-(2,3,4,5,6-pentafluorophenyl)acetyl]piperidine-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-[2-(2,3,4,5,6-pentafluorophenyl)acetyl]piperidine-4-carboxamide has a molecular weight of 456.37 g/mol, XLogP of 3.53, 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-yl)-1-[2-(2,3,4,5,6-pentafluorophenyl)acetyl]piperidine-4-carboxamide is sourced from PubChem (CID 16575048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).