N-[5-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide

C22H17Cl3F3NO2 — CID 86682596

IUPACN-[5-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide
SMILESCCC(=O)NC1CCc2cc(C(=O)C=C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc21
InChIInChI=1S/C22H17Cl3F3NO2/c1-2-20(31)29-18-6-4-11-7-12(3-5-14(11)18)19(30)10-15(22(26,27)28)13-8-16(23)21(25)17(24)9-13/h3,5,7-10,18H,2,4,6H2,1H3,(H,29,31)
InChIKeyMOCNPZDTLCVZHO-UHFFFAOYSA-N
MW490.74 g/mol
LogP6.99
Rot. Bonds5

About N-[5-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide

N-[5-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide (PubChem CID 86682596) has the molecular formula C22H17Cl3F3NO2 and a molecular weight of 490.74 g/mol. Its IUPAC name is N-[5-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide.

Molecular Properties

Compound NameN-[5-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide
PubChem CID86682596
Molecular FormulaC22H17Cl3F3NO2
Molecular Weight490.74 g/mol
Exact Mass489.03
IUPAC NameN-[5-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide
SMILESCCC(=O)NC1CCc2cc(C(=O)C=C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc21
InChIInChI=1S/C22H17Cl3F3NO2/c1-2-20(31)29-18-6-4-11-7-12(3-5-14(11)18)19(30)10-15(22(26,27)28)13-8-16(23)21(25)17(24)9-13/h3,5,7-10,18H,2,4,6H2,1H3,(H,29,31)
InChIKeyMOCNPZDTLCVZHO-UHFFFAOYSA-N
XLogP6.99
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.74
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[5-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide?
The IUPAC name of N-[5-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide (CID 86682596) is N-[5-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide.
What is the SMILES notation for N-[5-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide?
The canonical SMILES for N-[5-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide is CCC(=O)NC1CCc2cc(C(=O)C=C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc21.
What is the InChIKey of N-[5-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide?
The InChIKey is MOCNPZDTLCVZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl3F3NO2/c1-2-20(31)29-18-6-4-11-7-12(3-5-14(11)18)19(30)10-15(22(26,27)28)13-8-16(23)21(25)17(24)9-13/h3,5,7-10,18H,2,4,6H2,1H3,(H,29,31).
What are the key properties of N-[5-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide?
N-[5-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide has a molecular weight of 490.74 g/mol, XLogP of 6.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide is sourced from PubChem (CID 86682596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).