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

C28H40FN3O — CID 90736951

IUPACN-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]-3,3-dimethylbutanamide
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(CCC)NC(=O)CC(C)(C)C
InChIInChI=1S/C28H40FN3O/c1-6-7-24(32-26(33)17-27(2,3)4)14-20-8-9-21-15-25(19(18-30)16-28(20,21)5)31-23-12-10-22(29)11-13-23/h10-13,15,18-20,24,30H,6-9,14,16-17H2,1-5H3,(H,32,33)/b30-18+,31-25+
InChIKeyPLANDZPURHMOOM-ZMKRUDSASA-N
MW453.65 g/mol
LogP7.02
Rot. Bonds8

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

N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]-3,3-dimethylbutanamide (PubChem CID 90736951) has the molecular formula C28H40FN3O and a molecular weight of 453.65 g/mol. Its IUPAC name is N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]-3,3-dimethylbutanamide
PubChem CID90736951
Molecular FormulaC28H40FN3O
Molecular Weight453.65 g/mol
Exact Mass453.32
IUPAC NameN-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]-3,3-dimethylbutanamide
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(CCC)NC(=O)CC(C)(C)C
InChIInChI=1S/C28H40FN3O/c1-6-7-24(32-26(33)17-27(2,3)4)14-20-8-9-21-15-25(19(18-30)16-28(20,21)5)31-23-12-10-22(29)11-13-23/h10-13,15,18-20,24,30H,6-9,14,16-17H2,1-5H3,(H,32,33)/b30-18+,31-25+
InChIKeyPLANDZPURHMOOM-ZMKRUDSASA-N
XLogP7.02
TPSA65.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.65
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

CID 90686737
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CID 90730723
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CID 90743127
CID 90743127
CID 90753687
CID 90753687
CID 90770047
CID 90770047
CID 90803798
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CID 90849073
CID 90849073
CID 90859331
CID 90859331
CID 90869183
CID 90869183
CID 90882560
CID 90882560

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]-3,3-dimethylbutanamide (CID 90736951) is N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]-3,3-dimethylbutanamide is [H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(CCC)NC(=O)CC(C)(C)C.
What is the InChIKey of N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]-3,3-dimethylbutanamide?
The InChIKey is PLANDZPURHMOOM-ZMKRUDSASA-N. The full InChI is InChI=1S/C28H40FN3O/c1-6-7-24(32-26(33)17-27(2,3)4)14-20-8-9-21-15-25(19(18-30)16-28(20,21)5)31-23-12-10-22(29)11-13-23/h10-13,15,18-20,24,30H,6-9,14,16-17H2,1-5H3,(H,32,33)/b30-18+,31-25+.
What are the key properties of N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]-3,3-dimethylbutanamide?
N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]-3,3-dimethylbutanamide has a molecular weight of 453.65 g/mol, XLogP of 7.02, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 90736951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).