1-[2-cyano-6-(3,4-difluorophenyl)phenyl]-N-methanimidoyl-N-methylpiperidine-4-carboximidamide

C21H21F2N5 — CID 170740820

IUPAC1-[2-cyano-6-(3,4-difluorophenyl)phenyl]-N-methanimidoyl-N-methylpiperidine-4-carboximidamide
SMILES[H]/N=C(/C1CCN(c2c(C#N)cccc2-c2ccc(F)c(F)c2)CC1)N(C)/C=N/[H]
InChIInChI=1S/C21H21F2N5/c1-27(13-25)21(26)14-7-9-28(10-8-14)20-16(12-24)3-2-4-17(20)15-5-6-18(22)19(23)11-15/h2-6,11,13-14,25-26H,7-10H2,1H3/b25-13+,26-21-
InChIKeyFMRFFEYSCJGDCQ-IFYRWHFUSA-N
MW381.43 g/mol
LogP4.24
Rot. Bonds4

About 1-[2-cyano-6-(3,4-difluorophenyl)phenyl]-N-methanimidoyl-N-methylpiperidine-4-carboximidamide

1-[2-cyano-6-(3,4-difluorophenyl)phenyl]-N-methanimidoyl-N-methylpiperidine-4-carboximidamide (PubChem CID 170740820) has the molecular formula C21H21F2N5 and a molecular weight of 381.43 g/mol. Its IUPAC name is 1-[2-cyano-6-(3,4-difluorophenyl)phenyl]-N-methanimidoyl-N-methylpiperidine-4-carboximidamide.

Molecular Properties

Compound Name1-[2-cyano-6-(3,4-difluorophenyl)phenyl]-N-methanimidoyl-N-methylpiperidine-4-carboximidamide
PubChem CID170740820
Molecular FormulaC21H21F2N5
Molecular Weight381.43 g/mol
Exact Mass381.18
IUPAC Name1-[2-cyano-6-(3,4-difluorophenyl)phenyl]-N-methanimidoyl-N-methylpiperidine-4-carboximidamide
SMILES[H]/N=C(/C1CCN(c2c(C#N)cccc2-c2ccc(F)c(F)c2)CC1)N(C)/C=N/[H]
InChIInChI=1S/C21H21F2N5/c1-27(13-25)21(26)14-7-9-28(10-8-14)20-16(12-24)3-2-4-17(20)15-5-6-18(22)19(23)11-15/h2-6,11,13-14,25-26H,7-10H2,1H3/b25-13+,26-21-
InChIKeyFMRFFEYSCJGDCQ-IFYRWHFUSA-N
XLogP4.24
TPSA77.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[2-cyano-6-(3,4-difluorophenyl)phenyl]-N-methanimidoyl-N-methylpiperidine-4-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyano-6-(3,4-difluorophenyl)phenyl]-N-methanimidoyl-N-methylpiperidine-4-carboximidamide?
The IUPAC name of 1-[2-cyano-6-(3,4-difluorophenyl)phenyl]-N-methanimidoyl-N-methylpiperidine-4-carboximidamide (CID 170740820) is 1-[2-cyano-6-(3,4-difluorophenyl)phenyl]-N-methanimidoyl-N-methylpiperidine-4-carboximidamide.
What is the SMILES notation for 1-[2-cyano-6-(3,4-difluorophenyl)phenyl]-N-methanimidoyl-N-methylpiperidine-4-carboximidamide?
The canonical SMILES for 1-[2-cyano-6-(3,4-difluorophenyl)phenyl]-N-methanimidoyl-N-methylpiperidine-4-carboximidamide is [H]/N=C(/C1CCN(c2c(C#N)cccc2-c2ccc(F)c(F)c2)CC1)N(C)/C=N/[H].
What is the InChIKey of 1-[2-cyano-6-(3,4-difluorophenyl)phenyl]-N-methanimidoyl-N-methylpiperidine-4-carboximidamide?
The InChIKey is FMRFFEYSCJGDCQ-IFYRWHFUSA-N. The full InChI is InChI=1S/C21H21F2N5/c1-27(13-25)21(26)14-7-9-28(10-8-14)20-16(12-24)3-2-4-17(20)15-5-6-18(22)19(23)11-15/h2-6,11,13-14,25-26H,7-10H2,1H3/b25-13+,26-21-.
What are the key properties of 1-[2-cyano-6-(3,4-difluorophenyl)phenyl]-N-methanimidoyl-N-methylpiperidine-4-carboximidamide?
1-[2-cyano-6-(3,4-difluorophenyl)phenyl]-N-methanimidoyl-N-methylpiperidine-4-carboximidamide has a molecular weight of 381.43 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyano-6-(3,4-difluorophenyl)phenyl]-N-methanimidoyl-N-methylpiperidine-4-carboximidamide is sourced from PubChem (CID 170740820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).