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

C29H40FN3O — CID 90849073

IUPAC2-cyclopentyl-N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]acetamide
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(CCC)NC(=O)CC1CCCC1
InChIInChI=1S/C29H40FN3O/c1-3-6-26(33-28(34)15-20-7-4-5-8-20)16-22-9-10-23-17-27(21(19-31)18-29(22,23)2)32-25-13-11-24(30)12-14-25/h11-14,17,19-22,26,31H,3-10,15-16,18H2,1-2H3,(H,33,34)/b31-19+,32-27+
InChIKeyIHCJMJRUWBUWAD-DDYRMXSUSA-N
MW465.66 g/mol
LogP7.17
Rot. Bonds9

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

2-cyclopentyl-N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]acetamide (PubChem CID 90849073) has the molecular formula C29H40FN3O and a molecular weight of 465.66 g/mol. Its IUPAC name is 2-cyclopentyl-N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]acetamide.

Molecular Properties

Compound Name2-cyclopentyl-N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]acetamide
PubChem CID90849073
Molecular FormulaC29H40FN3O
Molecular Weight465.66 g/mol
Exact Mass465.32
IUPAC Name2-cyclopentyl-N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]acetamide
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(CCC)NC(=O)CC1CCCC1
InChIInChI=1S/C29H40FN3O/c1-3-6-26(33-28(34)15-20-7-4-5-8-20)16-22-9-10-23-17-27(21(19-31)18-29(22,23)2)32-25-13-11-24(30)12-14-25/h11-14,17,19-22,26,31H,3-10,15-16,18H2,1-2H3,(H,33,34)/b31-19+,32-27+
InChIKeyIHCJMJRUWBUWAD-DDYRMXSUSA-N
XLogP7.17
TPSA65.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.66
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]acetamide?
The IUPAC name of 2-cyclopentyl-N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]acetamide (CID 90849073) is 2-cyclopentyl-N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]acetamide.
What is the SMILES notation for 2-cyclopentyl-N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]acetamide?
The canonical SMILES for 2-cyclopentyl-N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]acetamide is [H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(CCC)NC(=O)CC1CCCC1.
What is the InChIKey of 2-cyclopentyl-N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]acetamide?
The InChIKey is IHCJMJRUWBUWAD-DDYRMXSUSA-N. The full InChI is InChI=1S/C29H40FN3O/c1-3-6-26(33-28(34)15-20-7-4-5-8-20)16-22-9-10-23-17-27(21(19-31)18-29(22,23)2)32-25-13-11-24(30)12-14-25/h11-14,17,19-22,26,31H,3-10,15-16,18H2,1-2H3,(H,33,34)/b31-19+,32-27+.
What are the key properties of 2-cyclopentyl-N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]acetamide?
2-cyclopentyl-N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]acetamide has a molecular weight of 465.66 g/mol, XLogP of 7.17, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]acetamide is sourced from PubChem (CID 90849073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).