5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-morpholin-4-ylphenyl)pyridine-2-carboxamide

C28H30FN5O3 — CID 56654100

IUPAC5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-morpholin-4-ylphenyl)pyridine-2-carboxamide
SMILESO=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C28H30FN5O3/c29-23-4-1-21(2-5-23)20-32-11-13-34(14-12-32)28(36)22-3-10-26(30-19-22)27(35)31-24-6-8-25(9-7-24)33-15-17-37-18-16-33/h1-10,19H,11-18,20H2,(H,31,35)
InChIKeyVHXPMMSGAZXAOF-UHFFFAOYSA-N
MW503.58 g/mol
LogP3.27
Rot. Bonds6

About 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-morpholin-4-ylphenyl)pyridine-2-carboxamide

5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-morpholin-4-ylphenyl)pyridine-2-carboxamide (PubChem CID 56654100) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-morpholin-4-ylphenyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-morpholin-4-ylphenyl)pyridine-2-carboxamide
PubChem CID56654100
Molecular FormulaC28H30FN5O3
Molecular Weight503.58 g/mol
Exact Mass503.23
IUPAC Name5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-morpholin-4-ylphenyl)pyridine-2-carboxamide
SMILESO=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C28H30FN5O3/c29-23-4-1-21(2-5-23)20-32-11-13-34(14-12-32)28(36)22-3-10-26(30-19-22)27(35)31-24-6-8-25(9-7-24)33-15-17-37-18-16-33/h1-10,19H,11-18,20H2,(H,31,35)
InChIKeyVHXPMMSGAZXAOF-UHFFFAOYSA-N
XLogP3.27
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-morpholin-4-ylphenyl)pyridine-2-carboxamide?
The IUPAC name of 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-morpholin-4-ylphenyl)pyridine-2-carboxamide (CID 56654100) is 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-morpholin-4-ylphenyl)pyridine-2-carboxamide.
What is the SMILES notation for 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-morpholin-4-ylphenyl)pyridine-2-carboxamide?
The canonical SMILES for 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-morpholin-4-ylphenyl)pyridine-2-carboxamide is O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cn1.
What is the InChIKey of 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-morpholin-4-ylphenyl)pyridine-2-carboxamide?
The InChIKey is VHXPMMSGAZXAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O3/c29-23-4-1-21(2-5-23)20-32-11-13-34(14-12-32)28(36)22-3-10-26(30-19-22)27(35)31-24-6-8-25(9-7-24)33-15-17-37-18-16-33/h1-10,19H,11-18,20H2,(H,31,35).
What are the key properties of 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-morpholin-4-ylphenyl)pyridine-2-carboxamide?
5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-morpholin-4-ylphenyl)pyridine-2-carboxamide has a molecular weight of 503.58 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-morpholin-4-ylphenyl)pyridine-2-carboxamide is sourced from PubChem (CID 56654100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).