2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide

C21H19F3N2O3 — CID 167499128

IUPAC2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1ccccc1-c1cc(=O)oc2cc(N(C)CC(=O)NCC(F)(F)F)ccc12
InChIInChI=1S/C21H19F3N2O3/c1-13-5-3-4-6-15(13)17-10-20(28)29-18-9-14(7-8-16(17)18)26(2)11-19(27)25-12-21(22,23)24/h3-10H,11-12H2,1-2H3,(H,25,27)
InChIKeySRFBEAMPIUEEDC-UHFFFAOYSA-N
MW404.39 g/mol
LogP3.88
Rot. Bonds5

About 2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide

2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 167499128) has the molecular formula C21H19F3N2O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is 2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID167499128
Molecular FormulaC21H19F3N2O3
Molecular Weight404.39 g/mol
Exact Mass404.13
IUPAC Name2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1ccccc1-c1cc(=O)oc2cc(N(C)CC(=O)NCC(F)(F)F)ccc12
InChIInChI=1S/C21H19F3N2O3/c1-13-5-3-4-6-15(13)17-10-20(28)29-18-9-14(7-8-16(17)18)26(2)11-19(27)25-12-21(22,23)24/h3-10H,11-12H2,1-2H3,(H,25,27)
InChIKeySRFBEAMPIUEEDC-UHFFFAOYSA-N
XLogP3.88
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 ≤ 53.88
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

CID 167498968
CID 167498968
2-methyl-2-[[2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetyl]amino]propanoic acid
CID 167498923
N-[(2S)-1-hydroxypropan-2-yl]-2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetamide
CID 167498925
tert-butyl 2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetate
CID 167498931
2-[[4-(5-fluoro-2-methylphenyl)-2-oxochromen-7-yl]-methylamino]-N-(2-hydroxyethyl)acetamide
CID 167499002
3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanamide
CID 167499125
CID 167499193
CID 167499193
(2S)-2-(methoxymethyl)-2-methyl-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid
CID 167498814
(3S)-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid
CID 167499263
3-[[4-(2,6-dimethylphenyl)-2-oxochromen-7-yl]-methylamino]propanoic acid
CID 167499010
(2R)-3-hydroxy-N,N-dimethyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanamide
CID 155099166
N,N,2-trimethyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]prop-2-enamide
CID 167499207

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide (CID 167499128) is 2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide is Cc1ccccc1-c1cc(=O)oc2cc(N(C)CC(=O)NCC(F)(F)F)ccc12.
What is the InChIKey of 2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is SRFBEAMPIUEEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3/c1-13-5-3-4-6-15(13)17-10-20(28)29-18-9-14(7-8-16(17)18)26(2)11-19(27)25-12-21(22,23)24/h3-10H,11-12H2,1-2H3,(H,25,27).
What are the key properties of 2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 404.39 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 167499128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).