N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6,7,8-trifluoro-4-oxochromene-2-carboxamide

C23H19F3N2O5 — CID 11974228

IUPACN-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6,7,8-trifluoro-4-oxochromene-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(F)c(F)c(F)c2o1
InChIInChI=1S/C23H19F3N2O5/c24-15-8-14-16(29)9-19(33-22(14)21(26)20(15)25)23(30)27-13-3-5-28(6-4-13)10-12-1-2-17-18(7-12)32-11-31-17/h1-2,7-9,13H,3-6,10-11H2,(H,27,30)
InChIKeyBAEPBBKPHWMBDC-UHFFFAOYSA-N
MW460.41 g/mol
LogP3.33
Rot. Bonds4

About N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6,7,8-trifluoro-4-oxochromene-2-carboxamide

N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6,7,8-trifluoro-4-oxochromene-2-carboxamide (PubChem CID 11974228) has the molecular formula C23H19F3N2O5 and a molecular weight of 460.41 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6,7,8-trifluoro-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6,7,8-trifluoro-4-oxochromene-2-carboxamide
PubChem CID11974228
Molecular FormulaC23H19F3N2O5
Molecular Weight460.41 g/mol
Exact Mass460.12
IUPAC NameN-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6,7,8-trifluoro-4-oxochromene-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(F)c(F)c(F)c2o1
InChIInChI=1S/C23H19F3N2O5/c24-15-8-14-16(29)9-19(33-22(14)21(26)20(15)25)23(30)27-13-3-5-28(6-4-13)10-12-1-2-17-18(7-12)32-11-31-17/h1-2,7-9,13H,3-6,10-11H2,(H,27,30)
InChIKeyBAEPBBKPHWMBDC-UHFFFAOYSA-N
XLogP3.33
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl)-7-fluoro-4-oxo-4H-chromene-2-carboxamide
CID 11539096
7-fluoro-4-oxo-N-(1-((2-oxo-2H-chromen-7-yl)methyl)piperidin-4-yl)-4H-chromene-2-carboxamide
CID 11583193
N-(1-(6,7-dihydro-5H-indeno[5,6-d][1,3]dioxol-5-yl)piperidin-4-yl)-6-fluoro-4-oxo-4H-chromene-2-carboxamide
CID 16721015
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2376789
2-(4-acetyl-2-methoxyphenoxy)-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]acetamide
CID 4788548
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-ethoxybenzamide
CID 2971232
(6-Fluoro-2,2-diphenyl-benzo[1,3]dioxol-5-yl)-morpholin-4-yl-methanone
CID 10024236
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-chloro-3-methyl-4-oxo-4H-chromene-2-carboxamide
CID 11201867
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-chloro-4-oxo-4H-chromene-2-carboxamide
CID 11259253
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-methoxy-4-oxo-4H-chromene-2-carboxamide
CID 11328029
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-(difluoromethoxy)-4-oxo-4H-chromene-2-carboxamide
CID 11374857
MCHr1 antagonist 2
CID 11464405

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6,7,8-trifluoro-4-oxochromene-2-carboxamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6,7,8-trifluoro-4-oxochromene-2-carboxamide (CID 11974228) is N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6,7,8-trifluoro-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6,7,8-trifluoro-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6,7,8-trifluoro-4-oxochromene-2-carboxamide is O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(F)c(F)c(F)c2o1.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6,7,8-trifluoro-4-oxochromene-2-carboxamide?
The InChIKey is BAEPBBKPHWMBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O5/c24-15-8-14-16(29)9-19(33-22(14)21(26)20(15)25)23(30)27-13-3-5-28(6-4-13)10-12-1-2-17-18(7-12)32-11-31-17/h1-2,7-9,13H,3-6,10-11H2,(H,27,30).
What are the key properties of N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6,7,8-trifluoro-4-oxochromene-2-carboxamide?
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6,7,8-trifluoro-4-oxochromene-2-carboxamide has a molecular weight of 460.41 g/mol, XLogP of 3.33, 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]-6,7,8-trifluoro-4-oxochromene-2-carboxamide is sourced from PubChem (CID 11974228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).