N-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-4-oxochromene-2-carboxamide

C21H19F3N2O3 — CID 118984629

IUPACN-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-4-oxochromene-2-carboxamide
SMILESCN(C)C(CNC(=O)c1cc(=O)c2ccccc2o1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H19F3N2O3/c1-26(2)16(13-6-5-7-14(10-13)21(22,23)24)12-25-20(28)19-11-17(27)15-8-3-4-9-18(15)29-19/h3-11,16H,12H2,1-2H3,(H,25,28)
InChIKeyPWWCFNUGDXYVCG-UHFFFAOYSA-N
MW404.39 g/mol
LogP3.84
Rot. Bonds5

About N-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-4-oxochromene-2-carboxamide

N-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-4-oxochromene-2-carboxamide (PubChem CID 118984629) has the molecular formula C21H19F3N2O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-4-oxochromene-2-carboxamide
PubChem CID118984629
Molecular FormulaC21H19F3N2O3
Molecular Weight404.39 g/mol
Exact Mass404.13
IUPAC NameN-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-4-oxochromene-2-carboxamide
SMILESCN(C)C(CNC(=O)c1cc(=O)c2ccccc2o1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H19F3N2O3/c1-26(2)16(13-6-5-7-14(10-13)21(22,23)24)12-25-20(28)19-11-17(27)15-8-3-4-9-18(15)29-19/h3-11,16H,12H2,1-2H3,(H,25,28)
InChIKeyPWWCFNUGDXYVCG-UHFFFAOYSA-N
XLogP3.84
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-4-oxochromene-2-carboxamide?
The IUPAC name of N-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-4-oxochromene-2-carboxamide (CID 118984629) is N-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-4-oxochromene-2-carboxamide is CN(C)C(CNC(=O)c1cc(=O)c2ccccc2o1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-4-oxochromene-2-carboxamide?
The InChIKey is PWWCFNUGDXYVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3/c1-26(2)16(13-6-5-7-14(10-13)21(22,23)24)12-25-20(28)19-11-17(27)15-8-3-4-9-18(15)29-19/h3-11,16H,12H2,1-2H3,(H,25,28).
What are the key properties of N-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-4-oxochromene-2-carboxamide?
N-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-4-oxochromene-2-carboxamide has a molecular weight of 404.39 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 118984629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).