N-(4-(3-cyanophenyl)phenyl)-5-(4-(4-fluorobenzyl)piperazine-1-carbonyl)picolinamide

C31H26FN5O2 — CID 56653758

IUPACN-[4-(3-cyanophenyl)phenyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide
SMILESC1CN(CCN1CC2=CC=C(C=C2)F)C(=O)C3=CN=C(C=C3)C(=O)NC4=CC=C(C=C4)C5=CC=CC(=C5)C#N
InChIInChI=1S/C31H26FN5O2/c32-27-9-4-22(5-10-27)21-36-14-16-37(17-15-36)31(39)26-8-13-29(34-20-26)30(38)35-28-11-6-24(7-12-28)25-3-1-2-23(18-25)19-33/h1-13,18,20H,14-17,21H2,(H,35,38)
InChIKeyGVARIDOMGKXGSD-UHFFFAOYSA-N
MW519.60 g/mol
LogP4.20
Rot. Bonds6

About N-(4-(3-cyanophenyl)phenyl)-5-(4-(4-fluorobenzyl)piperazine-1-carbonyl)picolinamide

N-(4-(3-cyanophenyl)phenyl)-5-(4-(4-fluorobenzyl)piperazine-1-carbonyl)picolinamide (PubChem CID 56653758) has the molecular formula C31H26FN5O2 and a molecular weight of 519.60 g/mol. Its IUPAC name is N-[4-(3-cyanophenyl)phenyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(4-(3-cyanophenyl)phenyl)-5-(4-(4-fluorobenzyl)piperazine-1-carbonyl)picolinamide
PubChem CID56653758
Molecular FormulaC31H26FN5O2
Molecular Weight519.60 g/mol
Exact Mass519.21
IUPAC NameN-[4-(3-cyanophenyl)phenyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide
SMILESC1CN(CCN1CC2=CC=C(C=C2)F)C(=O)C3=CN=C(C=C3)C(=O)NC4=CC=C(C=C4)C5=CC=CC(=C5)C#N
InChIInChI=1S/C31H26FN5O2/c32-27-9-4-22(5-10-27)21-36-14-16-37(17-15-36)31(39)26-8-13-29(34-20-26)30(38)35-28-11-6-24(7-12-28)25-3-1-2-23(18-25)19-33/h1-13,18,20H,14-17,21H2,(H,35,38)
InChIKeyGVARIDOMGKXGSD-UHFFFAOYSA-N
XLogP4.20
TPSA89.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity867

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-(3-cyanophenyl)phenyl)-5-(4-(4-fluorobenzyl)piperazine-1-carbonyl)picolinamide?
The IUPAC name of N-(4-(3-cyanophenyl)phenyl)-5-(4-(4-fluorobenzyl)piperazine-1-carbonyl)picolinamide (CID 56653758) is N-[4-(3-cyanophenyl)phenyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide.
What is the SMILES notation for N-(4-(3-cyanophenyl)phenyl)-5-(4-(4-fluorobenzyl)piperazine-1-carbonyl)picolinamide?
The canonical SMILES for N-(4-(3-cyanophenyl)phenyl)-5-(4-(4-fluorobenzyl)piperazine-1-carbonyl)picolinamide is C1CN(CCN1CC2=CC=C(C=C2)F)C(=O)C3=CN=C(C=C3)C(=O)NC4=CC=C(C=C4)C5=CC=CC(=C5)C#N.
What is the InChIKey of N-(4-(3-cyanophenyl)phenyl)-5-(4-(4-fluorobenzyl)piperazine-1-carbonyl)picolinamide?
The InChIKey is GVARIDOMGKXGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN5O2/c32-27-9-4-22(5-10-27)21-36-14-16-37(17-15-36)31(39)26-8-13-29(34-20-26)30(38)35-28-11-6-24(7-12-28)25-3-1-2-23(18-25)19-33/h1-13,18,20H,14-17,21H2,(H,35,38).
What are the key properties of N-(4-(3-cyanophenyl)phenyl)-5-(4-(4-fluorobenzyl)piperazine-1-carbonyl)picolinamide?
N-(4-(3-cyanophenyl)phenyl)-5-(4-(4-fluorobenzyl)piperazine-1-carbonyl)picolinamide has a molecular weight of 519.60 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-(3-cyanophenyl)phenyl)-5-(4-(4-fluorobenzyl)piperazine-1-carbonyl)picolinamide is sourced from PubChem (CID 56653758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).