2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide

C33H38N6O2 — CID 139491898

IUPAC2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1N1CCN(C(=O)c2cc(NC3CCN(c4ccccc4C#N)CC3)c(C)cc2C)CC1
InChIInChI=1S/C33H38N6O2/c1-23-20-24(2)29(36-26-12-14-37(15-13-26)30-10-6-4-8-25(30)22-34)21-28(23)33(41)39-18-16-38(17-19-39)31-11-7-5-9-27(31)32(40)35-3/h4-11,20-21,26,36H,12-19H2,1-3H3,(H,35,40)
InChIKeyFPFMKFGOJCCXHL-UHFFFAOYSA-N
MW550.71 g/mol
LogP4.58
Rot. Bonds6

About 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide

2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide (PubChem CID 139491898) has the molecular formula C33H38N6O2 and a molecular weight of 550.71 g/mol. Its IUPAC name is 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide.

Molecular Properties

Compound Name2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide
PubChem CID139491898
Molecular FormulaC33H38N6O2
Molecular Weight550.71 g/mol
Exact Mass550.31
IUPAC Name2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1N1CCN(C(=O)c2cc(NC3CCN(c4ccccc4C#N)CC3)c(C)cc2C)CC1
InChIInChI=1S/C33H38N6O2/c1-23-20-24(2)29(36-26-12-14-37(15-13-26)30-10-6-4-8-25(30)22-34)21-28(23)33(41)39-18-16-38(17-19-39)31-11-7-5-9-27(31)32(40)35-3/h4-11,20-21,26,36H,12-19H2,1-3H3,(H,35,40)
InChIKeyFPFMKFGOJCCXHL-UHFFFAOYSA-N
XLogP4.58
TPSA91.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.71
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide?
The IUPAC name of 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide (CID 139491898) is 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide.
What is the SMILES notation for 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide?
The canonical SMILES for 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide is CNC(=O)c1ccccc1N1CCN(C(=O)c2cc(NC3CCN(c4ccccc4C#N)CC3)c(C)cc2C)CC1.
What is the InChIKey of 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide?
The InChIKey is FPFMKFGOJCCXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O2/c1-23-20-24(2)29(36-26-12-14-37(15-13-26)30-10-6-4-8-25(30)22-34)21-28(23)33(41)39-18-16-38(17-19-39)31-11-7-5-9-27(31)32(40)35-3/h4-11,20-21,26,36H,12-19H2,1-3H3,(H,35,40).
What are the key properties of 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide?
2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide has a molecular weight of 550.71 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide is sourced from PubChem (CID 139491898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).