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

C23H19Cl3F3NO — CID 89308725

IUPACN-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide
SMILESO=C(NC1CCc2cc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc21)C1CC1
InChIInChI=1S/C23H19Cl3F3NO/c24-18-10-15(11-19(25)21(18)26)17(23(27,28)29)7-2-12-1-6-16-14(9-12)5-8-20(16)30-22(31)13-3-4-13/h1-2,6-7,9-11,13,17,20H,3-5,8H2,(H,30,31)/b7-2+
InChIKeySBIYIGOXRJWGJJ-FARCUNLSSA-N
MW488.76 g/mol
LogP7.52
Rot. Bonds5

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

N-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide (PubChem CID 89308725) has the molecular formula C23H19Cl3F3NO and a molecular weight of 488.76 g/mol. Its IUPAC name is N-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide
PubChem CID89308725
Molecular FormulaC23H19Cl3F3NO
Molecular Weight488.76 g/mol
Exact Mass487.05
IUPAC NameN-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide
SMILESO=C(NC1CCc2cc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc21)C1CC1
InChIInChI=1S/C23H19Cl3F3NO/c24-18-10-15(11-19(25)21(18)26)17(23(27,28)29)7-2-12-1-6-16-14(9-12)5-8-20(16)30-22(31)13-3-4-13/h1-2,6-7,9-11,13,17,20H,3-5,8H2,(H,30,31)/b7-2+
InChIKeySBIYIGOXRJWGJJ-FARCUNLSSA-N
XLogP7.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.76
LogP ≤ 57.52
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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Related Compounds

N-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]butanamide
CID 58200066
N-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylbutanamide
CID 58200110
N-[5-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide
CID 67458917
N-[5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide
CID 72721877
N-[5-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide
CID 72721878
(E)-5-(4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl)-2,3-dihydro-1H-inden-1-amine
CID 86675158
(E)-3,3,3-trifluoro-N-((4-(4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-en-1-yl)naphthalen-1-yl)methyl)propanamide
CID 86675210
(Z)-3,3,3-trifluoro-N-(4-(4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-en-1-yl)benzyl)propanamide
CID 86675213
(E)-3,3,3-trifluoro-N-(4-(4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-en-1-yl)benzyl)propanamide
CID 86675214
N-{5-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]-2,3-dihydro-1H-inden-1-yl}propanamide
CID 86682596
N-[5-[3-[3,4-dichloro-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]propanamide
CID 87091650
N-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide
CID 87091720

Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide (CID 89308725) is N-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide is O=C(NC1CCc2cc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc21)C1CC1.
What is the InChIKey of N-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide?
The InChIKey is SBIYIGOXRJWGJJ-FARCUNLSSA-N. The full InChI is InChI=1S/C23H19Cl3F3NO/c24-18-10-15(11-19(25)21(18)26)17(23(27,28)29)7-2-12-1-6-16-14(9-12)5-8-20(16)30-22(31)13-3-4-13/h1-2,6-7,9-11,13,17,20H,3-5,8H2,(H,30,31)/b7-2+.
What are the key properties of N-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide?
N-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide has a molecular weight of 488.76 g/mol, XLogP of 7.52, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide is sourced from PubChem (CID 89308725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).