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

C28H39FN4O — CID 91044123

IUPACN-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]piperidine-1-carboxamide
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(CCC)NC(=O)N1CCCCC1
InChIInChI=1S/C28H39FN4O/c1-3-7-25(32-27(34)33-14-5-4-6-15-33)16-21-8-9-22-17-26(20(19-30)18-28(21,22)2)31-24-12-10-23(29)11-13-24/h10-13,17,19-21,25,30H,3-9,14-16,18H2,1-2H3,(H,32,34)/b30-19+,31-26+
InChIKeyHEEOOFPYXFJNEB-MDMKFHLNSA-N
MW466.65 g/mol
LogP6.66
Rot. Bonds7

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

N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]piperidine-1-carboxamide (PubChem CID 91044123) 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-1-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-1-carboxamide
PubChem CID91044123
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-1-carboxamide
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(CCC)NC(=O)N1CCCCC1
InChIInChI=1S/C28H39FN4O/c1-3-7-25(32-27(34)33-14-5-4-6-15-33)16-21-8-9-22-17-26(20(19-30)18-28(21,22)2)31-24-12-10-23(29)11-13-24/h10-13,17,19-21,25,30H,3-9,14-16,18H2,1-2H3,(H,32,34)/b30-19+,31-26+
InChIKeyHEEOOFPYXFJNEB-MDMKFHLNSA-N
XLogP6.66
TPSA68.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.65
LogP ≤ 56.66
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 N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]piperidine-1-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-1-carboxamide (CID 91044123) is N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]piperidine-1-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-1-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-1-carboxamide is [H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(CCC)NC(=O)N1CCCCC1.
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-1-carboxamide?
The InChIKey is HEEOOFPYXFJNEB-MDMKFHLNSA-N. The full InChI is InChI=1S/C28H39FN4O/c1-3-7-25(32-27(34)33-14-5-4-6-15-33)16-21-8-9-22-17-26(20(19-30)18-28(21,22)2)31-24-12-10-23(29)11-13-24/h10-13,17,19-21,25,30H,3-9,14-16,18H2,1-2H3,(H,32,34)/b30-19+,31-26+.
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-1-carboxamide?
N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]piperidine-1-carboxamide has a molecular weight of 466.65 g/mol, XLogP of 6.66, 7 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]piperidine-1-carboxamide is sourced from PubChem (CID 91044123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).