N-[3-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydro-1H-inden-1-yl]prop-2-enamide

C21H18F3NO2 — CID 167591709

IUPACN-[3-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydro-1H-inden-1-yl]prop-2-enamide
SMILESC=CC(=O)NC1CC(C(=O)Cc2cccc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C21H18F3NO2/c1-2-20(27)25-18-12-17(15-8-3-4-9-16(15)18)19(26)11-13-6-5-7-14(10-13)21(22,23)24/h2-10,17-18H,1,11-12H2,(H,25,27)
InChIKeyUHVOBZZZOBVQCS-UHFFFAOYSA-N
MW373.37 g/mol
LogP4.35
Rot. Bonds5

About N-[3-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydro-1H-inden-1-yl]prop-2-enamide

N-[3-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydro-1H-inden-1-yl]prop-2-enamide (PubChem CID 167591709) has the molecular formula C21H18F3NO2 and a molecular weight of 373.37 g/mol. Its IUPAC name is N-[3-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydro-1H-inden-1-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydro-1H-inden-1-yl]prop-2-enamide
PubChem CID167591709
Molecular FormulaC21H18F3NO2
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC NameN-[3-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydro-1H-inden-1-yl]prop-2-enamide
SMILESC=CC(=O)NC1CC(C(=O)Cc2cccc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C21H18F3NO2/c1-2-20(27)25-18-12-17(15-8-3-4-9-16(15)18)19(26)11-13-6-5-7-14(10-13)21(22,23)24/h2-10,17-18H,1,11-12H2,(H,25,27)
InChIKeyUHVOBZZZOBVQCS-UHFFFAOYSA-N
XLogP4.35
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-2-[3-(trifluoromethyl)phenyl]ethanone
CID 55095836
1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 171949810
1-(4-ethylcyclohexyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 65393505
N-[(3S)-3-[3-(trifluoromethyl)phenoxy]cyclopentyl]prop-2-enamide
CID 166925172
1-(3-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 62621173
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
N-[[(3S)-2,3-dihydro-1-benzofuran-3-yl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 129487565
2-phenyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide
CID 10948807
1-(thian-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 80623249
4-[(prop-2-enoylamino)methyl]-N-[(1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropyl]benzamide
CID 166420430
1-(2-bromophenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 62829314
2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]benzoic acid
CID 15574688

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydro-1H-inden-1-yl]prop-2-enamide?
The IUPAC name of N-[3-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydro-1H-inden-1-yl]prop-2-enamide (CID 167591709) is N-[3-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydro-1H-inden-1-yl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydro-1H-inden-1-yl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydro-1H-inden-1-yl]prop-2-enamide is C=CC(=O)NC1CC(C(=O)Cc2cccc(C(F)(F)F)c2)c2ccccc21.
What is the InChIKey of N-[3-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydro-1H-inden-1-yl]prop-2-enamide?
The InChIKey is UHVOBZZZOBVQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO2/c1-2-20(27)25-18-12-17(15-8-3-4-9-16(15)18)19(26)11-13-6-5-7-14(10-13)21(22,23)24/h2-10,17-18H,1,11-12H2,(H,25,27).
What are the key properties of N-[3-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydro-1H-inden-1-yl]prop-2-enamide?
N-[3-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydro-1H-inden-1-yl]prop-2-enamide has a molecular weight of 373.37 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydro-1H-inden-1-yl]prop-2-enamide is sourced from PubChem (CID 167591709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).