[4-(4-cyanophenyl)phenyl] 1-pyrimidin-2-ylpiperidine-3-carboxylate

C23H20N4O2 — CID 55557204

IUPAC[4-(4-cyanophenyl)phenyl] 1-pyrimidin-2-ylpiperidine-3-carboxylate
SMILESN#Cc1ccc(-c2ccc(OC(=O)C3CCCN(c4ncccn4)C3)cc2)cc1
InChIInChI=1S/C23H20N4O2/c24-15-17-4-6-18(7-5-17)19-8-10-21(11-9-19)29-22(28)20-3-1-14-27(16-20)23-25-12-2-13-26-23/h2,4-13,20H,1,3,14,16H2
InChIKeyAFNIKIKARZLJAP-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.84
Rot. Bonds4

About [4-(4-cyanophenyl)phenyl] 1-pyrimidin-2-ylpiperidine-3-carboxylate

[4-(4-cyanophenyl)phenyl] 1-pyrimidin-2-ylpiperidine-3-carboxylate (PubChem CID 55557204) has the molecular formula C23H20N4O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 1-pyrimidin-2-ylpiperidine-3-carboxylate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 1-pyrimidin-2-ylpiperidine-3-carboxylate
PubChem CID55557204
Molecular FormulaC23H20N4O2
Molecular Weight384.44 g/mol
Exact Mass384.16
IUPAC Name[4-(4-cyanophenyl)phenyl] 1-pyrimidin-2-ylpiperidine-3-carboxylate
SMILESN#Cc1ccc(-c2ccc(OC(=O)C3CCCN(c4ncccn4)C3)cc2)cc1
InChIInChI=1S/C23H20N4O2/c24-15-17-4-6-18(7-5-17)19-8-10-21(11-9-19)29-22(28)20-3-1-14-27(16-20)23-25-12-2-13-26-23/h2,4-13,20H,1,3,14,16H2
InChIKeyAFNIKIKARZLJAP-UHFFFAOYSA-N
XLogP3.84
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 1-pyrimidin-2-ylpiperidine-3-carboxylate
CID 51113442
1-pyrimidin-2-ylpiperidine-3-carboxylic acid;hydrochloride
CID 45075103
methyl 1-(4-cyanophenyl)piperidine-3-carboxylate
CID 78920280
[4-(4-cyanophenyl)phenyl] 1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 60527524
[(E)-3-phenylprop-2-enyl] (3S)-1-pyrimidin-2-ylpiperidine-3-carboxylate
CID 35456039
(3S)-N'-(4-methoxybenzoyl)-1-pyrimidin-2-ylpiperidine-3-carbohydrazide
CID 7435428
[4-(4-methoxyphenyl)piperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone
CID 3223330
ethyl 1-(5-cyano-2-pyridinyl)piperidine-3-carboxylate
CID 24704715
[4-[4-(cyclohexanecarbonyloxy)phenyl]phenyl] cyclohexanecarboxylate
CID 122549311
(3R)-N-cyclopropyl-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 6557829
[1-(1-pyrimidin-2-ylpiperidine-3-carbonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 134035000
(3R)-N-phenyl-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 51443831

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 1-pyrimidin-2-ylpiperidine-3-carboxylate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 1-pyrimidin-2-ylpiperidine-3-carboxylate (CID 55557204) is [4-(4-cyanophenyl)phenyl] 1-pyrimidin-2-ylpiperidine-3-carboxylate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 1-pyrimidin-2-ylpiperidine-3-carboxylate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 1-pyrimidin-2-ylpiperidine-3-carboxylate is N#Cc1ccc(-c2ccc(OC(=O)C3CCCN(c4ncccn4)C3)cc2)cc1.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 1-pyrimidin-2-ylpiperidine-3-carboxylate?
The InChIKey is AFNIKIKARZLJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2/c24-15-17-4-6-18(7-5-17)19-8-10-21(11-9-19)29-22(28)20-3-1-14-27(16-20)23-25-12-2-13-26-23/h2,4-13,20H,1,3,14,16H2.
What are the key properties of [4-(4-cyanophenyl)phenyl] 1-pyrimidin-2-ylpiperidine-3-carboxylate?
[4-(4-cyanophenyl)phenyl] 1-pyrimidin-2-ylpiperidine-3-carboxylate has a molecular weight of 384.44 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] 1-pyrimidin-2-ylpiperidine-3-carboxylate is sourced from PubChem (CID 55557204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).