N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-1,4-dioxonaphthalene-2-carboxamide

C24H21FN2O5 — CID 59533867

IUPACN-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-1,4-dioxonaphthalene-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)C1=CC(=O)c2ccc(F)cc2C1=O
InChIInChI=1S/C24H21FN2O5/c25-15-2-3-17-18(10-15)23(29)19(11-20(17)28)24(30)26-16-5-7-27(8-6-16)12-14-1-4-21-22(9-14)32-13-31-21/h1-4,9-11,16H,5-8,12-13H2,(H,26,30)
InChIKeyQBINFJCKZLHEFV-UHFFFAOYSA-N
MW436.44 g/mol
LogP2.64
Rot. Bonds4

About N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-1,4-dioxonaphthalene-2-carboxamide

N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-1,4-dioxonaphthalene-2-carboxamide (PubChem CID 59533867) has the molecular formula C24H21FN2O5 and a molecular weight of 436.44 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-1,4-dioxonaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-1,4-dioxonaphthalene-2-carboxamide
PubChem CID59533867
Molecular FormulaC24H21FN2O5
Molecular Weight436.44 g/mol
Exact Mass436.14
IUPAC NameN-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-1,4-dioxonaphthalene-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)C1=CC(=O)c2ccc(F)cc2C1=O
InChIInChI=1S/C24H21FN2O5/c25-15-2-3-17-18(10-15)23(29)19(11-20(17)28)24(30)26-16-5-7-27(8-6-16)12-14-1-4-21-22(9-14)32-13-31-21/h1-4,9-11,16H,5-8,12-13H2,(H,26,30)
InChIKeyQBINFJCKZLHEFV-UHFFFAOYSA-N
XLogP2.64
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6-fluoro-4-oxochromene-2-carboxamide
CID 11464405
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6,7-difluoro-4-oxochromene-2-carboxamide
CID 11583049
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-hydroxy-4-oxochromene-2-carboxamide
CID 11974129
N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 25249260
N-(1-benzylpiperidin-4-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 9114216
2-(1,3-benzodioxol-5-ylmethylamino)-N-(1-benzylpiperidin-4-yl)pyridine-4-carboxamide
CID 117082360
2-(1,3-benzodioxol-5-yl)-N-(1-propylpiperidin-4-yl)acetamide
CID 86822757
2,2,2-trifluoro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]acetamide
CID 126711751
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 991070
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-8-chloro-7-methoxy-4-oxochromene-2-carboxamide
CID 11598014
2,4-difluoro-N-[1-[[4-(methylcarbamoyl)phenyl]methyl]piperidin-4-yl]benzamide
CID 166296875
4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 30508776

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-1,4-dioxonaphthalene-2-carboxamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-1,4-dioxonaphthalene-2-carboxamide (CID 59533867) is N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-1,4-dioxonaphthalene-2-carboxamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-1,4-dioxonaphthalene-2-carboxamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-1,4-dioxonaphthalene-2-carboxamide is O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)C1=CC(=O)c2ccc(F)cc2C1=O.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-1,4-dioxonaphthalene-2-carboxamide?
The InChIKey is QBINFJCKZLHEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O5/c25-15-2-3-17-18(10-15)23(29)19(11-20(17)28)24(30)26-16-5-7-27(8-6-16)12-14-1-4-21-22(9-14)32-13-31-21/h1-4,9-11,16H,5-8,12-13H2,(H,26,30).
What are the key properties of N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-1,4-dioxonaphthalene-2-carboxamide?
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-1,4-dioxonaphthalene-2-carboxamide has a molecular weight of 436.44 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-1,4-dioxonaphthalene-2-carboxamide is sourced from PubChem (CID 59533867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).