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

C31H37FN4O — CID 91180727

IUPACN-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]piperidine-1-carboxamide
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(NC(=O)N1CCCCC1)c1ccccc1
InChIInChI=1S/C31H37FN4O/c1-31-20-23(21-33)29(34-27-14-12-26(32)13-15-27)19-25(31)11-10-24(31)18-28(22-8-4-2-5-9-22)35-30(37)36-16-6-3-7-17-36/h2,4-5,8-9,12-15,19,21,23-24,28,33H,3,6-7,10-11,16-18,20H2,1H3,(H,35,37)/b33-21+,34-29+
InChIKeyVNLHNIXHKZDXTH-RFOAHKOXSA-N
MW500.66 g/mol
LogP7.24
Rot. Bonds6

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

N-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]piperidine-1-carboxamide (PubChem CID 91180727) has the molecular formula C31H37FN4O and a molecular weight of 500.66 g/mol. Its IUPAC name is N-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]piperidine-1-carboxamide
PubChem CID91180727
Molecular FormulaC31H37FN4O
Molecular Weight500.66 g/mol
Exact Mass500.30
IUPAC NameN-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]piperidine-1-carboxamide
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(NC(=O)N1CCCCC1)c1ccccc1
InChIInChI=1S/C31H37FN4O/c1-31-20-23(21-33)29(34-27-14-12-26(32)13-15-27)19-25(31)11-10-24(31)18-28(22-8-4-2-5-9-22)35-30(37)36-16-6-3-7-17-36/h2,4-5,8-9,12-15,19,21,23-24,28,33H,3,6-7,10-11,16-18,20H2,1H3,(H,35,37)/b33-21+,34-29+
InChIKeyVNLHNIXHKZDXTH-RFOAHKOXSA-N
XLogP7.24
TPSA68.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.66
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]piperidine-1-carboxamide?
The IUPAC name of N-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]piperidine-1-carboxamide (CID 91180727) is N-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]piperidine-1-carboxamide.
What is the SMILES notation for N-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]piperidine-1-carboxamide?
The canonical SMILES for N-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]piperidine-1-carboxamide is [H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(NC(=O)N1CCCCC1)c1ccccc1.
What is the InChIKey of N-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]piperidine-1-carboxamide?
The InChIKey is VNLHNIXHKZDXTH-RFOAHKOXSA-N. The full InChI is InChI=1S/C31H37FN4O/c1-31-20-23(21-33)29(34-27-14-12-26(32)13-15-27)19-25(31)11-10-24(31)18-28(22-8-4-2-5-9-22)35-30(37)36-16-6-3-7-17-36/h2,4-5,8-9,12-15,19,21,23-24,28,33H,3,6-7,10-11,16-18,20H2,1H3,(H,35,37)/b33-21+,34-29+.
What are the key properties of N-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]piperidine-1-carboxamide?
N-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]piperidine-1-carboxamide has a molecular weight of 500.66 g/mol, XLogP of 7.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]piperidine-1-carboxamide is sourced from PubChem (CID 91180727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).