3-(4-cyanophenyl)-N-[6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzamide

C32H28N6O — CID 24775002

IUPAC3-(4-cyanophenyl)-N-[6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(N3CCN(Cc4cccc(C#N)c4)CC3)nc2)cc1-c1ccc(C#N)cc1
InChIInChI=1S/C32H28N6O/c1-23-5-8-28(18-30(23)27-9-6-24(19-33)7-10-27)32(39)36-29-11-12-31(35-21-29)38-15-13-37(14-16-38)22-26-4-2-3-25(17-26)20-34/h2-12,17-18,21H,13-16,22H2,1H3,(H,36,39)
InChIKeyFOLAEBUKBPVMNV-UHFFFAOYSA-N
MW512.62 g/mol
LogP5.37
Rot. Bonds6

About 3-(4-cyanophenyl)-N-[6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzamide

3-(4-cyanophenyl)-N-[6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzamide (PubChem CID 24775002) has the molecular formula C32H28N6O and a molecular weight of 512.62 g/mol. Its IUPAC name is 3-(4-cyanophenyl)-N-[6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-(4-cyanophenyl)-N-[6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzamide
PubChem CID24775002
Molecular FormulaC32H28N6O
Molecular Weight512.62 g/mol
Exact Mass512.23
IUPAC Name3-(4-cyanophenyl)-N-[6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(N3CCN(Cc4cccc(C#N)c4)CC3)nc2)cc1-c1ccc(C#N)cc1
InChIInChI=1S/C32H28N6O/c1-23-5-8-28(18-30(23)27-9-6-24(19-33)7-10-27)32(39)36-29-11-12-31(35-21-29)38-15-13-37(14-16-38)22-26-4-2-3-25(17-26)20-34/h2-12,17-18,21H,13-16,22H2,1H3,(H,36,39)
InChIKeyFOLAEBUKBPVMNV-UHFFFAOYSA-N
XLogP5.37
TPSA96.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.62
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(4-cyanophenyl)-4-methylphenyl] N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]carbamate
CID 118289966
3-methyl-N-[6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 46157259
N-[6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide
CID 10289625
4-methyl-N-[6-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 42857364
4-(5-cyano-2-methylphenyl)-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide
CID 59822390
3-cyano-N-(6-morpholin-4-yl-3-pyridinyl)benzamide
CID 18143195
N-[6-(azepan-1-yl)-3-pyridinyl]-4-methyl-3-(4-methylsulfanylphenyl)benzamide
CID 24775272
6-(4-benzylpiperazin-1-yl)-N-phenylpyridine-3-carboxamide
CID 109159539
N-[2-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]pyrimidin-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 10187243
ethyl 6-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 38775271
N-(3-cyanophenyl)-6-(4-phenylpiperazin-1-yl)pyridine-3-carboxamide
CID 109159609
[3-(4-cyanophenyl)-4-methylphenyl] N-[4-(4-benzylpiperazin-1-yl)phenyl]carbamate
CID 118289925

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenyl)-N-[6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzamide?
The IUPAC name of 3-(4-cyanophenyl)-N-[6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzamide (CID 24775002) is 3-(4-cyanophenyl)-N-[6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzamide.
What is the SMILES notation for 3-(4-cyanophenyl)-N-[6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzamide?
The canonical SMILES for 3-(4-cyanophenyl)-N-[6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(N3CCN(Cc4cccc(C#N)c4)CC3)nc2)cc1-c1ccc(C#N)cc1.
What is the InChIKey of 3-(4-cyanophenyl)-N-[6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzamide?
The InChIKey is FOLAEBUKBPVMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N6O/c1-23-5-8-28(18-30(23)27-9-6-24(19-33)7-10-27)32(39)36-29-11-12-31(35-21-29)38-15-13-37(14-16-38)22-26-4-2-3-25(17-26)20-34/h2-12,17-18,21H,13-16,22H2,1H3,(H,36,39).
What are the key properties of 3-(4-cyanophenyl)-N-[6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzamide?
3-(4-cyanophenyl)-N-[6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzamide has a molecular weight of 512.62 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenyl)-N-[6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzamide is sourced from PubChem (CID 24775002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).