7-(diethylamino)-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]chromene-3-carboxamide

C22H21F3N2O3 — CID 3231416

IUPAC7-(diethylamino)-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]chromene-3-carboxamide
SMILESCCN(CC)c1ccc2cc(C(=O)NCc3ccc(C(F)(F)F)cc3)c(=O)oc2c1
InChIInChI=1S/C22H21F3N2O3/c1-3-27(4-2)17-10-7-15-11-18(21(29)30-19(15)12-17)20(28)26-13-14-5-8-16(9-6-14)22(23,24)25/h5-12H,3-4,13H2,1-2H3,(H,26,28)
InChIKeyKNBXXMNZOOAGCU-UHFFFAOYSA-N
MW418.42 g/mol
LogP4.59
Rot. Bonds6

About 7-(diethylamino)-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]chromene-3-carboxamide

7-(diethylamino)-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]chromene-3-carboxamide (PubChem CID 3231416) has the molecular formula C22H21F3N2O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is 7-(diethylamino)-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]chromene-3-carboxamide.

Molecular Properties

Compound Name7-(diethylamino)-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]chromene-3-carboxamide
PubChem CID3231416
Molecular FormulaC22H21F3N2O3
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Name7-(diethylamino)-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]chromene-3-carboxamide
SMILESCCN(CC)c1ccc2cc(C(=O)NCc3ccc(C(F)(F)F)cc3)c(=O)oc2c1
InChIInChI=1S/C22H21F3N2O3/c1-3-27(4-2)17-10-7-15-11-18(21(29)30-19(15)12-17)20(28)26-13-14-5-8-16(9-6-14)22(23,24)25/h5-12H,3-4,13H2,1-2H3,(H,26,28)
InChIKeyKNBXXMNZOOAGCU-UHFFFAOYSA-N
XLogP4.59
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(diethylamino)-2-oxochromene-3-carbonyl iodide
CID 163528355
copper;7-(diethylamino)-2-oxo-N-(pyridin-2-ylmethyl)chromene-3-carboxamide
CID 159081950
7-(diethylamino)-2-oxochromene-3-carboxylic acid
CID 87060588
7-(diethylamino)-N-[2-(hexanoylamino)ethyl]-2-oxochromene-3-carboxamide
CID 146294501
N-(3-azidopropyl)-7-(diethylamino)-2-oxochromene-3-carboxamide
CID 177467285
4-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]butyl dihydrogen phosphate
CID 25193373
7-(diethylamino)-2-oxo-N-[(4Z,7Z,10Z,13Z)-19,19,19-trifluoro-18-oxononadeca-4,7,10,13-tetraenyl]chromene-3-carboxamide
CID 162539974
7-methoxy-N-[(4-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide
CID 5262259
4-[7-(diethylamino)-2-oxochromene-3-carbonyl]benzoic acid
CID 23510542
7-(diethylamino)-N-[5-(methylamino)-6-oxoheptyl]-2-oxochromene-3-carboxamide
CID 58473750
7-(diethylamino)-N-(2-methoxyethyl)-N-methyl-2-oxochromene-3-carboxamide
CID 54453751
N-(4-cyanophenyl)-7-(diethylamino)-2-oxochromene-3-carboxamide
CID 5177672

Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]chromene-3-carboxamide?
The IUPAC name of 7-(diethylamino)-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]chromene-3-carboxamide (CID 3231416) is 7-(diethylamino)-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]chromene-3-carboxamide.
What is the SMILES notation for 7-(diethylamino)-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]chromene-3-carboxamide?
The canonical SMILES for 7-(diethylamino)-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]chromene-3-carboxamide is CCN(CC)c1ccc2cc(C(=O)NCc3ccc(C(F)(F)F)cc3)c(=O)oc2c1.
What is the InChIKey of 7-(diethylamino)-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]chromene-3-carboxamide?
The InChIKey is KNBXXMNZOOAGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3/c1-3-27(4-2)17-10-7-15-11-18(21(29)30-19(15)12-17)20(28)26-13-14-5-8-16(9-6-14)22(23,24)25/h5-12H,3-4,13H2,1-2H3,(H,26,28).
What are the key properties of 7-(diethylamino)-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]chromene-3-carboxamide?
7-(diethylamino)-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]chromene-3-carboxamide has a molecular weight of 418.42 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]chromene-3-carboxamide is sourced from PubChem (CID 3231416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).