N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide

C21H21F3N2O3 — CID 9417539

IUPACN-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide
SMILESC=CCOc1ccc(CN(C)C(=O)CNC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H21F3N2O3/c1-3-12-29-18-10-4-15(5-11-18)14-26(2)19(27)13-25-20(28)16-6-8-17(9-7-16)21(22,23)24/h3-11H,1,12-14H2,2H3,(H,25,28)
InChIKeyATBHCDQGUUXNFT-UHFFFAOYSA-N
MW406.40 g/mol
LogP3.66
Rot. Bonds8

About N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide

N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide (PubChem CID 9417539) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide
PubChem CID9417539
Molecular FormulaC21H21F3N2O3
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC NameN-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide
SMILESC=CCOc1ccc(CN(C)C(=O)CNC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H21F3N2O3/c1-3-12-29-18-10-4-15(5-11-18)14-26(2)19(27)13-25-20(28)16-6-8-17(9-7-16)21(22,23)24/h3-11H,1,12-14H2,2H3,(H,25,28)
InChIKeyATBHCDQGUUXNFT-UHFFFAOYSA-N
XLogP3.66
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-N-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]benzamide
CID 51162813
N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 9417538
N-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]-4-methylbenzamide
CID 24546571
3-(dimethylsulfamoyl)-N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]benzamide
CID 24544811
2,4-dichloro-N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]benzamide
CID 9417489
2-methyl-N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]furan-3-carboxamide
CID 51085765
5-bromo-N-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 26619560
N-[2-[[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 9162495
3-amino-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]propanamide
CID 54868947
2-ethoxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]acetamide
CID 60636038
N-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]naphthalene-2-carboxamide
CID 24546581
N-methyl-3-phenoxy-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 112791829

Frequently Asked Questions

What is the IUPAC name of N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide (CID 9417539) is N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide is C=CCOc1ccc(CN(C)C(=O)CNC(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide?
The InChIKey is ATBHCDQGUUXNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3/c1-3-12-29-18-10-4-15(5-11-18)14-26(2)19(27)13-25-20(28)16-6-8-17(9-7-16)21(22,23)24/h3-11H,1,12-14H2,2H3,(H,25,28).
What are the key properties of N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide?
N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 406.40 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 9417539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).