N-[bis(4-fluorophenyl)methyl]-4-[(3-cyano-4-fluorophenyl)methoxyimino]piperidine-1-carboxamide

C27H23F3N4O2 — CID 87661389

IUPACN-[bis(4-fluorophenyl)methyl]-4-[(3-cyano-4-fluorophenyl)methoxyimino]piperidine-1-carboxamide
SMILESN#Cc1cc(CON=C2CCN(C(=O)NC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)ccc1F
InChIInChI=1S/C27H23F3N4O2/c28-22-6-2-19(3-7-22)26(20-4-8-23(29)9-5-20)32-27(35)34-13-11-24(12-14-34)33-36-17-18-1-10-25(30)21(15-18)16-31/h1-10,15,26H,11-14,17H2,(H,32,35)
InChIKeyDCMNMPCLWGPFDT-UHFFFAOYSA-N
MW492.50 g/mol
LogP5.44
Rot. Bonds6

About N-[bis(4-fluorophenyl)methyl]-4-[(3-cyano-4-fluorophenyl)methoxyimino]piperidine-1-carboxamide

N-[bis(4-fluorophenyl)methyl]-4-[(3-cyano-4-fluorophenyl)methoxyimino]piperidine-1-carboxamide (PubChem CID 87661389) has the molecular formula C27H23F3N4O2 and a molecular weight of 492.50 g/mol. Its IUPAC name is N-[bis(4-fluorophenyl)methyl]-4-[(3-cyano-4-fluorophenyl)methoxyimino]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[bis(4-fluorophenyl)methyl]-4-[(3-cyano-4-fluorophenyl)methoxyimino]piperidine-1-carboxamide
PubChem CID87661389
Molecular FormulaC27H23F3N4O2
Molecular Weight492.50 g/mol
Exact Mass492.18
IUPAC NameN-[bis(4-fluorophenyl)methyl]-4-[(3-cyano-4-fluorophenyl)methoxyimino]piperidine-1-carboxamide
SMILESN#Cc1cc(CON=C2CCN(C(=O)NC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)ccc1F
InChIInChI=1S/C27H23F3N4O2/c28-22-6-2-19(3-7-22)26(20-4-8-23(29)9-5-20)32-27(35)34-13-11-24(12-14-34)33-36-17-18-1-10-25(30)21(15-18)16-31/h1-10,15,26H,11-14,17H2,(H,32,35)
InChIKeyDCMNMPCLWGPFDT-UHFFFAOYSA-N
XLogP5.44
TPSA77.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[bis(4-fluorophenyl)methyl]-4-[(3-cyano-4-fluorophenyl)methoxyimino]piperidine-1-carboxamide?
The IUPAC name of N-[bis(4-fluorophenyl)methyl]-4-[(3-cyano-4-fluorophenyl)methoxyimino]piperidine-1-carboxamide (CID 87661389) is N-[bis(4-fluorophenyl)methyl]-4-[(3-cyano-4-fluorophenyl)methoxyimino]piperidine-1-carboxamide.
What is the SMILES notation for N-[bis(4-fluorophenyl)methyl]-4-[(3-cyano-4-fluorophenyl)methoxyimino]piperidine-1-carboxamide?
The canonical SMILES for N-[bis(4-fluorophenyl)methyl]-4-[(3-cyano-4-fluorophenyl)methoxyimino]piperidine-1-carboxamide is N#Cc1cc(CON=C2CCN(C(=O)NC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)ccc1F.
What is the InChIKey of N-[bis(4-fluorophenyl)methyl]-4-[(3-cyano-4-fluorophenyl)methoxyimino]piperidine-1-carboxamide?
The InChIKey is DCMNMPCLWGPFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O2/c28-22-6-2-19(3-7-22)26(20-4-8-23(29)9-5-20)32-27(35)34-13-11-24(12-14-34)33-36-17-18-1-10-25(30)21(15-18)16-31/h1-10,15,26H,11-14,17H2,(H,32,35).
What are the key properties of N-[bis(4-fluorophenyl)methyl]-4-[(3-cyano-4-fluorophenyl)methoxyimino]piperidine-1-carboxamide?
N-[bis(4-fluorophenyl)methyl]-4-[(3-cyano-4-fluorophenyl)methoxyimino]piperidine-1-carboxamide has a molecular weight of 492.50 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(4-fluorophenyl)methyl]-4-[(3-cyano-4-fluorophenyl)methoxyimino]piperidine-1-carboxamide is sourced from PubChem (CID 87661389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).