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

C33H34N6O2 — CID 66710600

IUPAC5-[4-[(4-cyanophenyl)methyl]piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide
SMILESN#Cc1ccc(CC2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)nc3)CC2)cc1
InChIInChI=1S/C33H34N6O2/c34-20-26-3-1-24(2-4-26)19-25-11-17-39(18-12-25)33(41)29-9-10-31(36-22-29)32(40)37-30-13-15-38(16-14-30)23-28-7-5-27(21-35)6-8-28/h1-10,22,25,30H,11-19,23H2,(H,37,40)
InChIKeyMRMDURIHTGUZQI-UHFFFAOYSA-N
MW546.68 g/mol
LogP4.31
Rot. Bonds7

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

5-[4-[(4-cyanophenyl)methyl]piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide (PubChem CID 66710600) has the molecular formula C33H34N6O2 and a molecular weight of 546.68 g/mol. Its IUPAC name is 5-[4-[(4-cyanophenyl)methyl]piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-[(4-cyanophenyl)methyl]piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide
PubChem CID66710600
Molecular FormulaC33H34N6O2
Molecular Weight546.68 g/mol
Exact Mass546.27
IUPAC Name5-[4-[(4-cyanophenyl)methyl]piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide
SMILESN#Cc1ccc(CC2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)nc3)CC2)cc1
InChIInChI=1S/C33H34N6O2/c34-20-26-3-1-24(2-4-26)19-25-11-17-39(18-12-25)33(41)29-9-10-31(36-22-29)32(40)37-30-13-15-38(16-14-30)23-28-7-5-27(21-35)6-8-28/h1-10,22,25,30H,11-19,23H2,(H,37,40)
InChIKeyMRMDURIHTGUZQI-UHFFFAOYSA-N
XLogP4.31
TPSA113.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.68
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-cyanophenyl)methyl]piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide?
The IUPAC name of 5-[4-[(4-cyanophenyl)methyl]piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide (CID 66710600) is 5-[4-[(4-cyanophenyl)methyl]piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[4-[(4-cyanophenyl)methyl]piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-[4-[(4-cyanophenyl)methyl]piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide is N#Cc1ccc(CC2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)nc3)CC2)cc1.
What is the InChIKey of 5-[4-[(4-cyanophenyl)methyl]piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide?
The InChIKey is MRMDURIHTGUZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O2/c34-20-26-3-1-24(2-4-26)19-25-11-17-39(18-12-25)33(41)29-9-10-31(36-22-29)32(40)37-30-13-15-38(16-14-30)23-28-7-5-27(21-35)6-8-28/h1-10,22,25,30H,11-19,23H2,(H,37,40).
What are the key properties of 5-[4-[(4-cyanophenyl)methyl]piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide?
5-[4-[(4-cyanophenyl)methyl]piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide has a molecular weight of 546.68 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-cyanophenyl)methyl]piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 66710600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).