N-[5-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide

C22H18Cl2F3NO2 — CID 67458917

IUPACN-[5-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide
SMILESCCC(=O)NC1CCc2cc(C(=O)C=C(c3cc(Cl)cc(Cl)c3)C(F)(F)F)ccc21
InChIInChI=1S/C22H18Cl2F3NO2/c1-2-21(30)28-19-6-4-12-7-13(3-5-17(12)19)20(29)11-18(22(25,26)27)14-8-15(23)10-16(24)9-14/h3,5,7-11,19H,2,4,6H2,1H3,(H,28,30)
InChIKeyLZMIBZQRKSZBHV-UHFFFAOYSA-N
MW456.29 g/mol
LogP6.34
Rot. Bonds5

About N-[5-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide

N-[5-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide (PubChem CID 67458917) has the molecular formula C22H18Cl2F3NO2 and a molecular weight of 456.29 g/mol. Its IUPAC name is N-[5-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide.

Molecular Properties

Compound NameN-[5-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide
PubChem CID67458917
Molecular FormulaC22H18Cl2F3NO2
Molecular Weight456.29 g/mol
Exact Mass455.07
IUPAC NameN-[5-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide
SMILESCCC(=O)NC1CCc2cc(C(=O)C=C(c3cc(Cl)cc(Cl)c3)C(F)(F)F)ccc21
InChIInChI=1S/C22H18Cl2F3NO2/c1-2-21(30)28-19-6-4-12-7-13(3-5-17(12)19)20(29)11-18(22(25,26)27)14-8-15(23)10-16(24)9-14/h3,5,7-11,19H,2,4,6H2,1H3,(H,28,30)
InChIKeyLZMIBZQRKSZBHV-UHFFFAOYSA-N
XLogP6.34
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.29
LogP ≤ 56.34
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

US9670142, A63 3'-chloro-4'-fluoro-biphenyl-4-carboxylic acid methyl-((1R,3S)-3-propionylamino-cyclopentyl)-amide
CID 117762853
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CID 3060755
ALP-POS-8b8a49e1-6
CID 156906998
2-(4-chlorophenyl)-5-[(E)-2-(3-chlorophenyl)ethenyl]-N-propan-2-ylbenzamide
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CID 11620175
2,2,2-trifluoro-N-(6-methyl-3-oxo-2,3-dihydro-1H-inden-1-yl)acetamide
CID 13953932
N-[6-(2-Chloro-acetyl)-indan-1-yl]-2,2,2-trifluoro-acetamide
CID 18619884
N-[4-(3,5-dichlorophenyl)-2,3-dihydro-1H-inden-2-yl]-4-fluorobenzamide
CID 21920935
N-(2,3-dihydro-1H-inden-2-yl)-2-methyl-3-(trifluoromethyl)benzamide
CID 21920949
N-(5-Acetyl-indan-2-YL)-4-fluoro-benzamide
CID 21920974
3-chloro-N-(2,3-dihydro-1H-inden-2-yl)-2-fluorobenzamide
CID 21920977
2-chloro-N-(2,3-dihydro-1H-inden-2-yl)-6-fluoro-3-methylbenzamide
CID 21921022

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide?
The IUPAC name of N-[5-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide (CID 67458917) is N-[5-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide.
What is the SMILES notation for N-[5-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide?
The canonical SMILES for N-[5-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide is CCC(=O)NC1CCc2cc(C(=O)C=C(c3cc(Cl)cc(Cl)c3)C(F)(F)F)ccc21.
What is the InChIKey of N-[5-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide?
The InChIKey is LZMIBZQRKSZBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F3NO2/c1-2-21(30)28-19-6-4-12-7-13(3-5-17(12)19)20(29)11-18(22(25,26)27)14-8-15(23)10-16(24)9-14/h3,5,7-11,19H,2,4,6H2,1H3,(H,28,30).
What are the key properties of N-[5-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide?
N-[5-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide has a molecular weight of 456.29 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide is sourced from PubChem (CID 67458917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).