5-(4-benzoylpiperazine-1-carbonyl)-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide

C31H32N6O3 — CID 56651003

IUPAC5-(4-benzoylpiperazine-1-carbonyl)-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide
SMILESN#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCN(C(=O)c5ccccc5)CC4)cn3)CC2)cc1
InChIInChI=1S/C31H32N6O3/c32-20-23-6-8-24(9-7-23)22-35-14-12-27(13-15-35)34-29(38)28-11-10-26(21-33-28)31(40)37-18-16-36(17-19-37)30(39)25-4-2-1-3-5-25/h1-11,21,27H,12-19,22H2,(H,34,38)
InChIKeyUZKLXKCSYXORTD-UHFFFAOYSA-N
MW536.64 g/mol
LogP2.95
Rot. Bonds6

About 5-(4-benzoylpiperazine-1-carbonyl)-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide

5-(4-benzoylpiperazine-1-carbonyl)-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide (PubChem CID 56651003) has the molecular formula C31H32N6O3 and a molecular weight of 536.64 g/mol. Its IUPAC name is 5-(4-benzoylpiperazine-1-carbonyl)-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-(4-benzoylpiperazine-1-carbonyl)-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide
PubChem CID56651003
Molecular FormulaC31H32N6O3
Molecular Weight536.64 g/mol
Exact Mass536.25
IUPAC Name5-(4-benzoylpiperazine-1-carbonyl)-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide
SMILESN#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCN(C(=O)c5ccccc5)CC4)cn3)CC2)cc1
InChIInChI=1S/C31H32N6O3/c32-20-23-6-8-24(9-7-23)22-35-14-12-27(13-15-35)34-29(38)28-11-10-26(21-33-28)31(40)37-18-16-36(17-19-37)30(39)25-4-2-1-3-5-25/h1-11,21,27H,12-19,22H2,(H,34,38)
InChIKeyUZKLXKCSYXORTD-UHFFFAOYSA-N
XLogP2.95
TPSA109.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.64
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-benzoylpiperazine-1-carbonyl)-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide?
The IUPAC name of 5-(4-benzoylpiperazine-1-carbonyl)-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide (CID 56651003) is 5-(4-benzoylpiperazine-1-carbonyl)-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-(4-benzoylpiperazine-1-carbonyl)-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-(4-benzoylpiperazine-1-carbonyl)-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide is N#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCN(C(=O)c5ccccc5)CC4)cn3)CC2)cc1.
What is the InChIKey of 5-(4-benzoylpiperazine-1-carbonyl)-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide?
The InChIKey is UZKLXKCSYXORTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O3/c32-20-23-6-8-24(9-7-23)22-35-14-12-27(13-15-35)34-29(38)28-11-10-26(21-33-28)31(40)37-18-16-36(17-19-37)30(39)25-4-2-1-3-5-25/h1-11,21,27H,12-19,22H2,(H,34,38).
What are the key properties of 5-(4-benzoylpiperazine-1-carbonyl)-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide?
5-(4-benzoylpiperazine-1-carbonyl)-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide has a molecular weight of 536.64 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzoylpiperazine-1-carbonyl)-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 56651003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).