3,3-difluoro-N-[5-[(E)-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]propanamide

C22H20Cl3F2NO — CID 134222164

IUPAC3,3-difluoro-N-[5-[(E)-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]propanamide
SMILESCC(/C=C/c1ccc2c(c1)CCC2NC(=O)CC(F)F)c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C22H20Cl3F2NO/c1-12(15-9-17(23)22(25)18(24)10-15)2-3-13-4-6-16-14(8-13)5-7-19(16)28-21(29)11-20(26)27/h2-4,6,8-10,12,19-20H,5,7,11H2,1H3,(H,28,29)/b3-2+
InChIKeyNQTCGVVLJBEBJB-NSCUHMNNSA-N
MW458.76 g/mol
LogP7.22
Rot. Bonds6

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

3,3-difluoro-N-[5-[(E)-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]propanamide (PubChem CID 134222164) has the molecular formula C22H20Cl3F2NO and a molecular weight of 458.76 g/mol. Its IUPAC name is 3,3-difluoro-N-[5-[(E)-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]propanamide.

Molecular Properties

Compound Name3,3-difluoro-N-[5-[(E)-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]propanamide
PubChem CID134222164
Molecular FormulaC22H20Cl3F2NO
Molecular Weight458.76 g/mol
Exact Mass457.06
IUPAC Name3,3-difluoro-N-[5-[(E)-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]propanamide
SMILESCC(/C=C/c1ccc2c(c1)CCC2NC(=O)CC(F)F)c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C22H20Cl3F2NO/c1-12(15-9-17(23)22(25)18(24)10-15)2-3-13-4-6-16-14(8-13)5-7-19(16)28-21(29)11-20(26)27/h2-4,6,8-10,12,19-20H,5,7,11H2,1H3,(H,28,29)/b3-2+
InChIKeyNQTCGVVLJBEBJB-NSCUHMNNSA-N
XLogP7.22
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.76
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-[5-[(E)-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]propanamide?
The IUPAC name of 3,3-difluoro-N-[5-[(E)-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]propanamide (CID 134222164) is 3,3-difluoro-N-[5-[(E)-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]propanamide.
What is the SMILES notation for 3,3-difluoro-N-[5-[(E)-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]propanamide?
The canonical SMILES for 3,3-difluoro-N-[5-[(E)-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]propanamide is CC(/C=C/c1ccc2c(c1)CCC2NC(=O)CC(F)F)c1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of 3,3-difluoro-N-[5-[(E)-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]propanamide?
The InChIKey is NQTCGVVLJBEBJB-NSCUHMNNSA-N. The full InChI is InChI=1S/C22H20Cl3F2NO/c1-12(15-9-17(23)22(25)18(24)10-15)2-3-13-4-6-16-14(8-13)5-7-19(16)28-21(29)11-20(26)27/h2-4,6,8-10,12,19-20H,5,7,11H2,1H3,(H,28,29)/b3-2+.
What are the key properties of 3,3-difluoro-N-[5-[(E)-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]propanamide?
3,3-difluoro-N-[5-[(E)-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]propanamide has a molecular weight of 458.76 g/mol, XLogP of 7.22, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-[5-[(E)-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]propanamide is sourced from PubChem (CID 134222164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).