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

C28H39FN4O — CID 90709917

IUPACN-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]piperidine-2-carboxamide
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(CCC)NC(=O)C1CCCCN1
InChIInChI=1S/C28H39FN4O/c1-3-6-24(33-27(34)25-7-4-5-14-31-25)15-20-8-9-21-16-26(19(18-30)17-28(20,21)2)32-23-12-10-22(29)11-13-23/h10-13,16,18-20,24-25,30-31H,3-9,14-15,17H2,1-2H3,(H,33,34)/b30-18+,32-26+
InChIKeyXDCHJXLBTYQPLT-HQAJJNRGSA-N
MW466.65 g/mol
LogP5.73
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]piperidine-2-carboxamide

N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]piperidine-2-carboxamide (PubChem CID 90709917) has the molecular formula C28H39FN4O and a molecular weight of 466.65 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]piperidine-2-carboxamide.

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]piperidine-2-carboxamide
PubChem CID90709917
Molecular FormulaC28H39FN4O
Molecular Weight466.65 g/mol
Exact Mass466.31
IUPAC NameN-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]piperidine-2-carboxamide
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(CCC)NC(=O)C1CCCCN1
InChIInChI=1S/C28H39FN4O/c1-3-6-24(33-27(34)25-7-4-5-14-31-25)15-20-8-9-21-16-26(19(18-30)17-28(20,21)2)32-23-12-10-22(29)11-13-23/h10-13,16,18-20,24-25,30-31H,3-9,14-15,17H2,1-2H3,(H,33,34)/b30-18+,32-26+
InChIKeyXDCHJXLBTYQPLT-HQAJJNRGSA-N
XLogP5.73
TPSA77.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.65
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]piperidine-2-carboxamide?
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]piperidine-2-carboxamide (CID 90709917) is N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]piperidine-2-carboxamide.
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]piperidine-2-carboxamide?
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]piperidine-2-carboxamide is [H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(CCC)NC(=O)C1CCCCN1.
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]piperidine-2-carboxamide?
The InChIKey is XDCHJXLBTYQPLT-HQAJJNRGSA-N. The full InChI is InChI=1S/C28H39FN4O/c1-3-6-24(33-27(34)25-7-4-5-14-31-25)15-20-8-9-21-16-26(19(18-30)17-28(20,21)2)32-23-12-10-22(29)11-13-23/h10-13,16,18-20,24-25,30-31H,3-9,14-15,17H2,1-2H3,(H,33,34)/b30-18+,32-26+.
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]piperidine-2-carboxamide?
N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]piperidine-2-carboxamide has a molecular weight of 466.65 g/mol, XLogP of 5.73, 8 rotatable bonds, 3 hydrogen bond donors, and 4 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]piperidine-2-carboxamide is sourced from PubChem (CID 90709917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).