phenyl N-cyano-4-(2-fluorophenyl)-4-[[(2-methoxybenzoyl)amino]methyl]piperidine-1-carboximidate

C28H27FN4O3 — CID 23600859

IUPACphenyl N-cyano-4-(2-fluorophenyl)-4-[[(2-methoxybenzoyl)amino]methyl]piperidine-1-carboximidate
SMILESCOc1ccccc1C(=O)NCC1(c2ccccc2F)CCN(/C(=N\C#N)Oc2ccccc2)CC1
InChIInChI=1S/C28H27FN4O3/c1-35-25-14-8-5-11-22(25)26(34)31-19-28(23-12-6-7-13-24(23)29)15-17-33(18-16-28)27(32-20-30)36-21-9-3-2-4-10-21/h2-14H,15-19H2,1H3,(H,31,34)/b32-27+
InChIKeyWFHCCEAKQOLGMT-QVAGMWBUSA-N
MW486.55 g/mol
LogP4.51
Rot. Bonds6

About phenyl N-cyano-4-(2-fluorophenyl)-4-[[(2-methoxybenzoyl)amino]methyl]piperidine-1-carboximidate

phenyl N-cyano-4-(2-fluorophenyl)-4-[[(2-methoxybenzoyl)amino]methyl]piperidine-1-carboximidate (PubChem CID 23600859) has the molecular formula C28H27FN4O3 and a molecular weight of 486.55 g/mol. Its IUPAC name is phenyl N-cyano-4-(2-fluorophenyl)-4-[[(2-methoxybenzoyl)amino]methyl]piperidine-1-carboximidate.

Molecular Properties

Compound Namephenyl N-cyano-4-(2-fluorophenyl)-4-[[(2-methoxybenzoyl)amino]methyl]piperidine-1-carboximidate
PubChem CID23600859
Molecular FormulaC28H27FN4O3
Molecular Weight486.55 g/mol
Exact Mass486.21
IUPAC Namephenyl N-cyano-4-(2-fluorophenyl)-4-[[(2-methoxybenzoyl)amino]methyl]piperidine-1-carboximidate
SMILESCOc1ccccc1C(=O)NCC1(c2ccccc2F)CCN(/C(=N\C#N)Oc2ccccc2)CC1
InChIInChI=1S/C28H27FN4O3/c1-35-25-14-8-5-11-22(25)26(34)31-19-28(23-12-6-7-13-24(23)29)15-17-33(18-16-28)27(32-20-30)36-21-9-3-2-4-10-21/h2-14H,15-19H2,1H3,(H,31,34)/b32-27+
InChIKeyWFHCCEAKQOLGMT-QVAGMWBUSA-N
XLogP4.51
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenyl N-cyano-4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidine-1-carboximidate
CID 89126629
methyl 4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidine-1-carboxylate
CID 20694798
2-fluoro-N-[[1-(2-methoxyphenyl)cyclobutyl]methyl]benzamide
CID 110444105
N-[[1-[N-cyano-N'-(2-hydroxyethyl)carbamimidoyl]-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide
CID 23600873
N-[[1-(6-fluoro-1H-indol-3-yl)cyclopropyl]methyl]-2-methoxybenzamide
CID 113085331
N-[[1-(1-hydroxypropan-2-ylsulfamoyl)-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide
CID 22241040
N-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-(hydroxymethyl)-4-methylpiperidine-1-carboxamide
CID 86792113
4-benzyl-4-[[(2-methoxybenzoyl)amino]methyl]piperidine-1-carboxylic acid
CID 22240842
1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-methoxyurea
CID 56806394
3-fluoro-N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]benzamide
CID 42265812
N-[[1-(N'-cyclopropyl-N-methylsulfonylcarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide
CID 23600905
N-[[1-(2-fluorophenyl)cyclopropyl]methyl]-1H-pyrrole-2-carboxamide
CID 110481000

Frequently Asked Questions

What is the IUPAC name of phenyl N-cyano-4-(2-fluorophenyl)-4-[[(2-methoxybenzoyl)amino]methyl]piperidine-1-carboximidate?
The IUPAC name of phenyl N-cyano-4-(2-fluorophenyl)-4-[[(2-methoxybenzoyl)amino]methyl]piperidine-1-carboximidate (CID 23600859) is phenyl N-cyano-4-(2-fluorophenyl)-4-[[(2-methoxybenzoyl)amino]methyl]piperidine-1-carboximidate.
What is the SMILES notation for phenyl N-cyano-4-(2-fluorophenyl)-4-[[(2-methoxybenzoyl)amino]methyl]piperidine-1-carboximidate?
The canonical SMILES for phenyl N-cyano-4-(2-fluorophenyl)-4-[[(2-methoxybenzoyl)amino]methyl]piperidine-1-carboximidate is COc1ccccc1C(=O)NCC1(c2ccccc2F)CCN(/C(=N\C#N)Oc2ccccc2)CC1.
What is the InChIKey of phenyl N-cyano-4-(2-fluorophenyl)-4-[[(2-methoxybenzoyl)amino]methyl]piperidine-1-carboximidate?
The InChIKey is WFHCCEAKQOLGMT-QVAGMWBUSA-N. The full InChI is InChI=1S/C28H27FN4O3/c1-35-25-14-8-5-11-22(25)26(34)31-19-28(23-12-6-7-13-24(23)29)15-17-33(18-16-28)27(32-20-30)36-21-9-3-2-4-10-21/h2-14H,15-19H2,1H3,(H,31,34)/b32-27+.
What are the key properties of phenyl N-cyano-4-(2-fluorophenyl)-4-[[(2-methoxybenzoyl)amino]methyl]piperidine-1-carboximidate?
phenyl N-cyano-4-(2-fluorophenyl)-4-[[(2-methoxybenzoyl)amino]methyl]piperidine-1-carboximidate has a molecular weight of 486.55 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-cyano-4-(2-fluorophenyl)-4-[[(2-methoxybenzoyl)amino]methyl]piperidine-1-carboximidate is sourced from PubChem (CID 23600859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).