3-(2,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide;ethane;S-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]thiohydroxylamine

C34H43F3N4OS — CID 142111203

IUPAC3-(2,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide;ethane;S-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]thiohydroxylamine
SMILESC=C(F)/C=C\C(=C/C)SN.CC.CC(CC(=O)N(Cc1nccn1C)c1ccc2c(c1)CCCC2)c1ccc(F)cc1F
InChIInChI=1S/C25H27F2N3O.C7H10FNS.C2H6/c1-17(22-10-8-20(26)15-23(22)27)13-25(31)30(16-24-28-11-12-29(24)2)21-9-7-18-5-3-4-6-19(18)14-21;1-3-7(10-9)5-4-6(2)8;1-2/h7-12,14-15,17H,3-6,13,16H2,1-2H3;3-5H,2,9H2,1H3;1-2H3/b;5-4-,7-3+;
InChIKeyRRZRWYBIOAVQIM-AHCPHMFRSA-N
MW612.81 g/mol
LogP8.87
Rot. Bonds9

About 3-(2,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide;ethane;S-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]thiohydroxylamine

3-(2,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide;ethane;S-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]thiohydroxylamine (PubChem CID 142111203) has the molecular formula C34H43F3N4OS and a molecular weight of 612.81 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide;ethane;S-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]thiohydroxylamine.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide;ethane;S-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]thiohydroxylamine
PubChem CID142111203
Molecular FormulaC34H43F3N4OS
Molecular Weight612.81 g/mol
Exact Mass612.31
IUPAC Name3-(2,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide;ethane;S-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]thiohydroxylamine
SMILESC=C(F)/C=C\C(=C/C)SN.CC.CC(CC(=O)N(Cc1nccn1C)c1ccc2c(c1)CCCC2)c1ccc(F)cc1F
InChIInChI=1S/C25H27F2N3O.C7H10FNS.C2H6/c1-17(22-10-8-20(26)15-23(22)27)13-25(31)30(16-24-28-11-12-29(24)2)21-9-7-18-5-3-4-6-19(18)14-21;1-3-7(10-9)5-4-6(2)8;1-2/h7-12,14-15,17H,3-6,13,16H2,1-2H3;3-5H,2,9H2,1H3;1-2H3/b;5-4-,7-3+;
InChIKeyRRZRWYBIOAVQIM-AHCPHMFRSA-N
XLogP8.87
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.81
LogP ≤ 58.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide;ethane;S-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]thiohydroxylamine?
The IUPAC name of 3-(2,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide;ethane;S-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]thiohydroxylamine (CID 142111203) is 3-(2,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide;ethane;S-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]thiohydroxylamine.
What is the SMILES notation for 3-(2,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide;ethane;S-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]thiohydroxylamine?
The canonical SMILES for 3-(2,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide;ethane;S-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]thiohydroxylamine is C=C(F)/C=C\C(=C/C)SN.CC.CC(CC(=O)N(Cc1nccn1C)c1ccc2c(c1)CCCC2)c1ccc(F)cc1F.
What is the InChIKey of 3-(2,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide;ethane;S-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]thiohydroxylamine?
The InChIKey is RRZRWYBIOAVQIM-AHCPHMFRSA-N. The full InChI is InChI=1S/C25H27F2N3O.C7H10FNS.C2H6/c1-17(22-10-8-20(26)15-23(22)27)13-25(31)30(16-24-28-11-12-29(24)2)21-9-7-18-5-3-4-6-19(18)14-21;1-3-7(10-9)5-4-6(2)8;1-2/h7-12,14-15,17H,3-6,13,16H2,1-2H3;3-5H,2,9H2,1H3;1-2H3/b;5-4-,7-3+;.
What are the key properties of 3-(2,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide;ethane;S-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]thiohydroxylamine?
3-(2,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide;ethane;S-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]thiohydroxylamine has a molecular weight of 612.81 g/mol, XLogP of 8.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide;ethane;S-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]thiohydroxylamine is sourced from PubChem (CID 142111203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).