N-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]methyl]-N-methylpiperidine-1-carboxamide;formic acid

C24H24ClFN2O5 — CID 167499120

IUPACN-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]methyl]-N-methylpiperidine-1-carboxamide;formic acid
SMILESCN(Cc1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2c1)C(=O)N1CCCCC1.O=CO
InChIInChI=1S/C23H22ClFN2O3.CH2O2/c1-26(23(29)27-9-3-2-4-10-27)14-15-5-7-18-19(13-22(28)30-21(18)11-15)17-8-6-16(25)12-20(17)24;2-1-3/h5-8,11-13H,2-4,9-10,14H2,1H3;1H,(H,2,3)
InChIKeySPQXJSHTCXENMO-UHFFFAOYSA-N
MW474.92 g/mol
LogP4.99
Rot. Bonds3

About N-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]methyl]-N-methylpiperidine-1-carboxamide;formic acid

N-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]methyl]-N-methylpiperidine-1-carboxamide;formic acid (PubChem CID 167499120) has the molecular formula C24H24ClFN2O5 and a molecular weight of 474.92 g/mol. Its IUPAC name is N-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]methyl]-N-methylpiperidine-1-carboxamide;formic acid.

Molecular Properties

Compound NameN-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]methyl]-N-methylpiperidine-1-carboxamide;formic acid
PubChem CID167499120
Molecular FormulaC24H24ClFN2O5
Molecular Weight474.92 g/mol
Exact Mass474.14
IUPAC NameN-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]methyl]-N-methylpiperidine-1-carboxamide;formic acid
SMILESCN(Cc1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2c1)C(=O)N1CCCCC1.O=CO
InChIInChI=1S/C23H22ClFN2O3.CH2O2/c1-26(23(29)27-9-3-2-4-10-27)14-15-5-7-18-19(13-22(28)30-21(18)11-15)17-8-6-16(25)12-20(17)24;2-1-3/h5-8,11-13H,2-4,9-10,14H2,1H3;1H,(H,2,3)
InChIKeySPQXJSHTCXENMO-UHFFFAOYSA-N
XLogP4.99
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.92
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]methyl]-N-methylpiperidine-1-carboxamide;formic acid?
The IUPAC name of N-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]methyl]-N-methylpiperidine-1-carboxamide;formic acid (CID 167499120) is N-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]methyl]-N-methylpiperidine-1-carboxamide;formic acid.
What is the SMILES notation for N-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]methyl]-N-methylpiperidine-1-carboxamide;formic acid?
The canonical SMILES for N-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]methyl]-N-methylpiperidine-1-carboxamide;formic acid is CN(Cc1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2c1)C(=O)N1CCCCC1.O=CO.
What is the InChIKey of N-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]methyl]-N-methylpiperidine-1-carboxamide;formic acid?
The InChIKey is SPQXJSHTCXENMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O3.CH2O2/c1-26(23(29)27-9-3-2-4-10-27)14-15-5-7-18-19(13-22(28)30-21(18)11-15)17-8-6-16(25)12-20(17)24;2-1-3/h5-8,11-13H,2-4,9-10,14H2,1H3;1H,(H,2,3).
What are the key properties of N-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]methyl]-N-methylpiperidine-1-carboxamide;formic acid?
N-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]methyl]-N-methylpiperidine-1-carboxamide;formic acid has a molecular weight of 474.92 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]methyl]-N-methylpiperidine-1-carboxamide;formic acid is sourced from PubChem (CID 167499120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).