N-[1-(4-chlorophenyl)-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]ethyl]acetamide

C27H29ClFN3O — CID 90803798

IUPACN-[1-(4-chlorophenyl)-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]ethyl]acetamide
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(NC(C)=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H29ClFN3O/c1-17(33)31-25(18-3-7-22(28)8-4-18)13-20-5-6-21-14-26(19(16-30)15-27(20,21)2)32-24-11-9-23(29)10-12-24/h3-4,7-12,14,16,19-20,25,30H,5-6,13,15H2,1-2H3,(H,31,33)/b30-16+,32-26+
InChIKeyVJWFYUGCPISUCM-BZCWWTLGSA-N
MW466.00 g/mol
LogP6.83
Rot. Bonds6

About N-[1-(4-chlorophenyl)-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]ethyl]acetamide

N-[1-(4-chlorophenyl)-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]ethyl]acetamide (PubChem CID 90803798) has the molecular formula C27H29ClFN3O and a molecular weight of 466.00 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]ethyl]acetamide
PubChem CID90803798
Molecular FormulaC27H29ClFN3O
Molecular Weight466.00 g/mol
Exact Mass465.20
IUPAC NameN-[1-(4-chlorophenyl)-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]ethyl]acetamide
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(NC(C)=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H29ClFN3O/c1-17(33)31-25(18-3-7-22(28)8-4-18)13-20-5-6-21-14-26(19(16-30)15-27(20,21)2)32-24-11-9-23(29)10-12-24/h3-4,7-12,14,16,19-20,25,30H,5-6,13,15H2,1-2H3,(H,31,33)/b30-16+,32-26+
InChIKeyVJWFYUGCPISUCM-BZCWWTLGSA-N
XLogP6.83
TPSA65.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.00
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[1-(4-chlorophenyl)-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]ethyl]acetamide?
The IUPAC name of N-[1-(4-chlorophenyl)-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]ethyl]acetamide (CID 90803798) is N-[1-(4-chlorophenyl)-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]ethyl]acetamide?
The canonical SMILES for N-[1-(4-chlorophenyl)-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]ethyl]acetamide is [H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(NC(C)=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]ethyl]acetamide?
The InChIKey is VJWFYUGCPISUCM-BZCWWTLGSA-N. The full InChI is InChI=1S/C27H29ClFN3O/c1-17(33)31-25(18-3-7-22(28)8-4-18)13-20-5-6-21-14-26(19(16-30)15-27(20,21)2)32-24-11-9-23(29)10-12-24/h3-4,7-12,14,16,19-20,25,30H,5-6,13,15H2,1-2H3,(H,31,33)/b30-16+,32-26+.
What are the key properties of N-[1-(4-chlorophenyl)-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]ethyl]acetamide?
N-[1-(4-chlorophenyl)-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]ethyl]acetamide has a molecular weight of 466.00 g/mol, XLogP of 6.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]ethyl]acetamide is sourced from PubChem (CID 90803798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).