N-[5-[C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2,3-dihydro-1H-inden-1-yl]-3-methoxybutanamide

C24H23Cl2F3N2O3 — CID 86659831

IUPACN-[5-[C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2,3-dihydro-1H-inden-1-yl]-3-methoxybutanamide
SMILESCOC(C)CC(=O)NC1CCc2cc(C(/C=C(/c3cc(Cl)cc(Cl)c3)C(F)(F)F)=NO)ccc21
InChIInChI=1S/C24H23Cl2F3N2O3/c1-13(34-2)7-23(32)30-21-6-4-14-8-15(3-5-19(14)21)22(31-33)12-20(24(27,28)29)16-9-17(25)11-18(26)10-16/h3,5,8-13,21,33H,4,6-7H2,1-2H3,(H,30,32)/b20-12-,31-22?
InChIKeyFJIGEEUWFZJQQX-PIAXVJPVSA-N
MW515.36 g/mol
LogP6.35
Rot. Bonds7

About N-[5-[C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2,3-dihydro-1H-inden-1-yl]-3-methoxybutanamide

N-[5-[C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2,3-dihydro-1H-inden-1-yl]-3-methoxybutanamide (PubChem CID 86659831) has the molecular formula C24H23Cl2F3N2O3 and a molecular weight of 515.36 g/mol. Its IUPAC name is N-[5-[C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2,3-dihydro-1H-inden-1-yl]-3-methoxybutanamide.

Molecular Properties

Compound NameN-[5-[C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2,3-dihydro-1H-inden-1-yl]-3-methoxybutanamide
PubChem CID86659831
Molecular FormulaC24H23Cl2F3N2O3
Molecular Weight515.36 g/mol
Exact Mass514.10
IUPAC NameN-[5-[C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2,3-dihydro-1H-inden-1-yl]-3-methoxybutanamide
SMILESCOC(C)CC(=O)NC1CCc2cc(C(/C=C(/c3cc(Cl)cc(Cl)c3)C(F)(F)F)=NO)ccc21
InChIInChI=1S/C24H23Cl2F3N2O3/c1-13(34-2)7-23(32)30-21-6-4-14-8-15(3-5-19(14)21)22(31-33)12-20(24(27,28)29)16-9-17(25)11-18(26)10-16/h3,5,8-13,21,33H,4,6-7H2,1-2H3,(H,30,32)/b20-12-,31-22?
InChIKeyFJIGEEUWFZJQQX-PIAXVJPVSA-N
XLogP6.35
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.36
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2,3-dihydro-1H-inden-1-yl]-3-methoxybutanamide?
The IUPAC name of N-[5-[C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2,3-dihydro-1H-inden-1-yl]-3-methoxybutanamide (CID 86659831) is N-[5-[C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2,3-dihydro-1H-inden-1-yl]-3-methoxybutanamide.
What is the SMILES notation for N-[5-[C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2,3-dihydro-1H-inden-1-yl]-3-methoxybutanamide?
The canonical SMILES for N-[5-[C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2,3-dihydro-1H-inden-1-yl]-3-methoxybutanamide is COC(C)CC(=O)NC1CCc2cc(C(/C=C(/c3cc(Cl)cc(Cl)c3)C(F)(F)F)=NO)ccc21.
What is the InChIKey of N-[5-[C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2,3-dihydro-1H-inden-1-yl]-3-methoxybutanamide?
The InChIKey is FJIGEEUWFZJQQX-PIAXVJPVSA-N. The full InChI is InChI=1S/C24H23Cl2F3N2O3/c1-13(34-2)7-23(32)30-21-6-4-14-8-15(3-5-19(14)21)22(31-33)12-20(24(27,28)29)16-9-17(25)11-18(26)10-16/h3,5,8-13,21,33H,4,6-7H2,1-2H3,(H,30,32)/b20-12-,31-22?.
What are the key properties of N-[5-[C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2,3-dihydro-1H-inden-1-yl]-3-methoxybutanamide?
N-[5-[C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2,3-dihydro-1H-inden-1-yl]-3-methoxybutanamide has a molecular weight of 515.36 g/mol, XLogP of 6.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2,3-dihydro-1H-inden-1-yl]-3-methoxybutanamide is sourced from PubChem (CID 86659831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).