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

C21H20ClF3N2O3 — CID 119056801

IUPACN-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-4-oxochromene-2-carboxamide;hydrochloride
SMILESCN(C)C(CNC(=O)c1cc(=O)c2ccccc2o1)c1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C21H19F3N2O3.ClH/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);1H
InChIKeySWIYZLGECIFCTG-UHFFFAOYSA-N
MW440.85 g/mol
LogP4.27
Rot. Bonds5

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

N-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-4-oxochromene-2-carboxamide;hydrochloride (PubChem CID 119056801) has the molecular formula C21H20ClF3N2O3 and a molecular weight of 440.85 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-4-oxochromene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-4-oxochromene-2-carboxamide;hydrochloride
PubChem CID119056801
Molecular FormulaC21H20ClF3N2O3
Molecular Weight440.85 g/mol
Exact Mass440.11
IUPAC NameN-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-4-oxochromene-2-carboxamide;hydrochloride
SMILESCN(C)C(CNC(=O)c1cc(=O)c2ccccc2o1)c1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C21H19F3N2O3.ClH/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);1H
InChIKeySWIYZLGECIFCTG-UHFFFAOYSA-N
XLogP4.27
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.85
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-4-oxochromene-2-carboxamide
CID 71780311
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-6,7-dimethyl-4-oxochromene-2-carboxamide
CID 35575343
N-[(2R)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-4-oxochromene-2-carboxamide
CID 93486038
6-chloro-4-oxo-N-[2-pyrrolidin-1-yl-2-[3-(trifluoromethyl)phenyl]ethyl]chromene-2-carboxamide
CID 118984630
6-chloro-4-oxo-N-[(2S)-2-pyrrolidin-1-yl-2-[3-(trifluoromethyl)phenyl]ethyl]chromene-2-carboxamide
CID 124711099
7-bromo-N-[(2S)-2-(4-tert-butylphenyl)-2-(dimethylamino)ethyl]-4-oxochromene-2-carboxamide
CID 35575481
6-bromo-N-[(2R)-2-(4-tert-butylphenyl)-2-(dimethylamino)ethyl]-4-oxochromene-2-carboxamide
CID 35575980
N'-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-N-[(2,6-dimethylphenyl)methyl]oxamide
CID 166201585
N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 34964617
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-7,8-dimethyl-4-oxochromene-2-carboxamide
CID 35576650
6-bromo-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-oxochromene-2-carboxamide
CID 45155004
N-[[4-(dimethylamino)phenyl]methyl]-4-oxochromene-2-carboxamide
CID 17469485

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-4-oxochromene-2-carboxamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-4-oxochromene-2-carboxamide;hydrochloride (CID 119056801) is N-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-4-oxochromene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-4-oxochromene-2-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-4-oxochromene-2-carboxamide;hydrochloride is CN(C)C(CNC(=O)c1cc(=O)c2ccccc2o1)c1cccc(C(F)(F)F)c1.Cl.
What is the InChIKey of N-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-4-oxochromene-2-carboxamide;hydrochloride?
The InChIKey is SWIYZLGECIFCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3.ClH/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);1H.
What are the key properties of N-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-4-oxochromene-2-carboxamide;hydrochloride?
N-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-4-oxochromene-2-carboxamide;hydrochloride has a molecular weight of 440.85 g/mol, XLogP of 4.27, 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;hydrochloride is sourced from PubChem (CID 119056801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).