N-[6-chloro-3-(4-fluorophenyl)-4-oxochromen-2-yl]-2-piperidin-1-ium-1-ylacetamide

C22H21ClFN2O3+ — CID 7693526

IUPACN-[6-chloro-3-(4-fluorophenyl)-4-oxochromen-2-yl]-2-piperidin-1-ium-1-ylacetamide
SMILESO=C(C[NH+]1CCCCC1)Nc1oc2ccc(Cl)cc2c(=O)c1-c1ccc(F)cc1
InChIInChI=1S/C22H20ClFN2O3/c23-15-6-9-18-17(12-15)21(28)20(14-4-7-16(24)8-5-14)22(29-18)25-19(27)13-26-10-2-1-3-11-26/h4-9,12H,1-3,10-11,13H2,(H,25,27)/p+1
InChIKeyGELMYCQEHHTEHE-UHFFFAOYSA-O
MW415.87 g/mol
LogP3.26
Rot. Bonds4

About N-[6-chloro-3-(4-fluorophenyl)-4-oxochromen-2-yl]-2-piperidin-1-ium-1-ylacetamide

N-[6-chloro-3-(4-fluorophenyl)-4-oxochromen-2-yl]-2-piperidin-1-ium-1-ylacetamide (PubChem CID 7693526) has the molecular formula C22H21ClFN2O3+ and a molecular weight of 415.87 g/mol. Its IUPAC name is N-[6-chloro-3-(4-fluorophenyl)-4-oxochromen-2-yl]-2-piperidin-1-ium-1-ylacetamide.

Molecular Properties

Compound NameN-[6-chloro-3-(4-fluorophenyl)-4-oxochromen-2-yl]-2-piperidin-1-ium-1-ylacetamide
PubChem CID7693526
Molecular FormulaC22H21ClFN2O3+
Molecular Weight415.87 g/mol
Exact Mass415.12
IUPAC NameN-[6-chloro-3-(4-fluorophenyl)-4-oxochromen-2-yl]-2-piperidin-1-ium-1-ylacetamide
SMILESO=C(C[NH+]1CCCCC1)Nc1oc2ccc(Cl)cc2c(=O)c1-c1ccc(F)cc1
InChIInChI=1S/C22H20ClFN2O3/c23-15-6-9-18-17(12-15)21(28)20(14-4-7-16(24)8-5-14)22(29-18)25-19(27)13-26-10-2-1-3-11-26/h4-9,12H,1-3,10-11,13H2,(H,25,27)/p+1
InChIKeyGELMYCQEHHTEHE-UHFFFAOYSA-O
XLogP3.26
TPSA63.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.87
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-3-(4-fluorophenyl)-4-oxochromen-2-yl]-2-piperidin-1-ium-1-ylacetamide?
The IUPAC name of N-[6-chloro-3-(4-fluorophenyl)-4-oxochromen-2-yl]-2-piperidin-1-ium-1-ylacetamide (CID 7693526) is N-[6-chloro-3-(4-fluorophenyl)-4-oxochromen-2-yl]-2-piperidin-1-ium-1-ylacetamide.
What is the SMILES notation for N-[6-chloro-3-(4-fluorophenyl)-4-oxochromen-2-yl]-2-piperidin-1-ium-1-ylacetamide?
The canonical SMILES for N-[6-chloro-3-(4-fluorophenyl)-4-oxochromen-2-yl]-2-piperidin-1-ium-1-ylacetamide is O=C(C[NH+]1CCCCC1)Nc1oc2ccc(Cl)cc2c(=O)c1-c1ccc(F)cc1.
What is the InChIKey of N-[6-chloro-3-(4-fluorophenyl)-4-oxochromen-2-yl]-2-piperidin-1-ium-1-ylacetamide?
The InChIKey is GELMYCQEHHTEHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H20ClFN2O3/c23-15-6-9-18-17(12-15)21(28)20(14-4-7-16(24)8-5-14)22(29-18)25-19(27)13-26-10-2-1-3-11-26/h4-9,12H,1-3,10-11,13H2,(H,25,27)/p+1.
What are the key properties of N-[6-chloro-3-(4-fluorophenyl)-4-oxochromen-2-yl]-2-piperidin-1-ium-1-ylacetamide?
N-[6-chloro-3-(4-fluorophenyl)-4-oxochromen-2-yl]-2-piperidin-1-ium-1-ylacetamide has a molecular weight of 415.87 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-3-(4-fluorophenyl)-4-oxochromen-2-yl]-2-piperidin-1-ium-1-ylacetamide is sourced from PubChem (CID 7693526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).