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

C50H50Cl4F6N4O7 — CID 172948063

IUPACN-[5-[(Z)-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-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-(methoxymethoxy)carbonimidoyl]-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)=N\O)ccc21.COCO/N=C(/C=C(/c1cc(Cl)cc(Cl)c1)C(F)(F)F)c1ccc2c(c1)CCC2NC(=O)CC(C)OC
InChIInChI=1S/C26H27Cl2F3N2O4.C24H23Cl2F3N2O3/c1-15(36-3)8-25(34)32-23-7-5-16-9-17(4-6-21(16)23)24(33-37-14-35-2)13-22(26(29,30)31)18-10-19(27)12-20(28)11-18;1-13(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/h4,6,9-13,15,23H,5,7-8,14H2,1-3H3,(H,32,34);3,5,8-13,21,33H,4,6-7H2,1-2H3,(H,30,32)/b22-13-,33-24-;20-12-,31-22-
InChIKeyZFQUAMQUILWKBG-ZEHGUBGHSA-N
MW1074.77 g/mol
LogP12.84
Rot. Bonds17

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

N-[5-[(Z)-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-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-(methoxymethoxy)carbonimidoyl]-2,3-dihydro-1H-inden-1-yl]-3-methoxybutanamide (PubChem CID 172948063) has the molecular formula C50H50Cl4F6N4O7 and a molecular weight of 1074.77 g/mol. Its IUPAC name is N-[5-[(Z)-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-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-(methoxymethoxy)carbonimidoyl]-2,3-dihydro-1H-inden-1-yl]-3-methoxybutanamide.

Molecular Properties

Compound NameN-[5-[(Z)-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-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-(methoxymethoxy)carbonimidoyl]-2,3-dihydro-1H-inden-1-yl]-3-methoxybutanamide
PubChem CID172948063
Molecular FormulaC50H50Cl4F6N4O7
Molecular Weight1074.77 g/mol
Exact Mass1072.23
IUPAC NameN-[5-[(Z)-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-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-(methoxymethoxy)carbonimidoyl]-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)=N\O)ccc21.COCO/N=C(/C=C(/c1cc(Cl)cc(Cl)c1)C(F)(F)F)c1ccc2c(c1)CCC2NC(=O)CC(C)OC
InChIInChI=1S/C26H27Cl2F3N2O4.C24H23Cl2F3N2O3/c1-15(36-3)8-25(34)32-23-7-5-16-9-17(4-6-21(16)23)24(33-37-14-35-2)13-22(26(29,30)31)18-10-19(27)12-20(28)11-18;1-13(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/h4,6,9-13,15,23H,5,7-8,14H2,1-3H3,(H,32,34);3,5,8-13,21,33H,4,6-7H2,1-2H3,(H,30,32)/b22-13-,33-24-;20-12-,31-22-
InChIKeyZFQUAMQUILWKBG-ZEHGUBGHSA-N
XLogP12.84
TPSA140.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001074.77
LogP ≤ 512.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-[(Z)-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-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-(methoxymethoxy)carbonimidoyl]-2,3-dihydro-1H-inden-1-yl]-3-methoxybutanamide?
The IUPAC name of N-[5-[(Z)-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-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-(methoxymethoxy)carbonimidoyl]-2,3-dihydro-1H-inden-1-yl]-3-methoxybutanamide (CID 172948063) is N-[5-[(Z)-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-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-(methoxymethoxy)carbonimidoyl]-2,3-dihydro-1H-inden-1-yl]-3-methoxybutanamide.
What is the SMILES notation for N-[5-[(Z)-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-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-(methoxymethoxy)carbonimidoyl]-2,3-dihydro-1H-inden-1-yl]-3-methoxybutanamide?
The canonical SMILES for N-[5-[(Z)-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-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-(methoxymethoxy)carbonimidoyl]-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)=N\O)ccc21.COCO/N=C(/C=C(/c1cc(Cl)cc(Cl)c1)C(F)(F)F)c1ccc2c(c1)CCC2NC(=O)CC(C)OC.
What is the InChIKey of N-[5-[(Z)-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-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-(methoxymethoxy)carbonimidoyl]-2,3-dihydro-1H-inden-1-yl]-3-methoxybutanamide?
The InChIKey is ZFQUAMQUILWKBG-ZEHGUBGHSA-N. The full InChI is InChI=1S/C26H27Cl2F3N2O4.C24H23Cl2F3N2O3/c1-15(36-3)8-25(34)32-23-7-5-16-9-17(4-6-21(16)23)24(33-37-14-35-2)13-22(26(29,30)31)18-10-19(27)12-20(28)11-18;1-13(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/h4,6,9-13,15,23H,5,7-8,14H2,1-3H3,(H,32,34);3,5,8-13,21,33H,4,6-7H2,1-2H3,(H,30,32)/b22-13-,33-24-;20-12-,31-22-.
What are the key properties of N-[5-[(Z)-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-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-(methoxymethoxy)carbonimidoyl]-2,3-dihydro-1H-inden-1-yl]-3-methoxybutanamide?
N-[5-[(Z)-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-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-(methoxymethoxy)carbonimidoyl]-2,3-dihydro-1H-inden-1-yl]-3-methoxybutanamide has a molecular weight of 1074.77 g/mol, XLogP of 12.84, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(Z)-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-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-(methoxymethoxy)carbonimidoyl]-2,3-dihydro-1H-inden-1-yl]-3-methoxybutanamide is sourced from PubChem (CID 172948063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).