N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-2-phenylacetamide

C31H32N6O3 — CID 23819086

IUPACN-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-2-phenylacetamide
SMILESN#Cc1ccc(C(=O)N2CCN(c3ccc(C(=O)N4CCNCC4)cc3NC(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C31H32N6O3/c32-22-24-6-8-25(9-7-24)30(39)37-18-16-35(17-19-37)28-11-10-26(31(40)36-14-12-33-13-15-36)21-27(28)34-29(38)20-23-4-2-1-3-5-23/h1-11,21,33H,12-20H2,(H,34,38)
InChIKeyILLRKHFDJLZEGH-UHFFFAOYSA-N
MW536.64 g/mol
LogP2.75
Rot. Bonds6

About N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-2-phenylacetamide

N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-2-phenylacetamide (PubChem CID 23819086) has the molecular formula C31H32N6O3 and a molecular weight of 536.64 g/mol. Its IUPAC name is N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-2-phenylacetamide
PubChem CID23819086
Molecular FormulaC31H32N6O3
Molecular Weight536.64 g/mol
Exact Mass536.25
IUPAC NameN-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-2-phenylacetamide
SMILESN#Cc1ccc(C(=O)N2CCN(c3ccc(C(=O)N4CCNCC4)cc3NC(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C31H32N6O3/c32-22-24-6-8-25(9-7-24)30(39)37-18-16-35(17-19-37)28-11-10-26(31(40)36-14-12-33-13-15-36)21-27(28)34-29(38)20-23-4-2-1-3-5-23/h1-11,21,33H,12-20H2,(H,34,38)
InChIKeyILLRKHFDJLZEGH-UHFFFAOYSA-N
XLogP2.75
TPSA108.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.64
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-cyano-N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23967350
N-(4-aminocyclohexyl)-4-[4-(4-cyanobenzoyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzamide
CID 23988858
4-cyano-N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23933856
N-[2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-2-phenylacetamide
CID 23880714
4-cyano-N-[5-(piperazine-1-carbonyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 23768522
N-[2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-2-phenylacetamide
CID 23791843
N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-4-fluorobenzamide
CID 23768913
N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclopentanecarboxamide
CID 23990851
3-[[4-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)amino]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23934756
N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]cyclobutanecarboxamide
CID 23823350
4-cyano-N-[2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23881731
N-(4-aminocyclohexyl)-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzamide
CID 23828440

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-2-phenylacetamide?
The IUPAC name of N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-2-phenylacetamide (CID 23819086) is N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-2-phenylacetamide.
What is the SMILES notation for N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-2-phenylacetamide?
The canonical SMILES for N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-2-phenylacetamide is N#Cc1ccc(C(=O)N2CCN(c3ccc(C(=O)N4CCNCC4)cc3NC(=O)Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-2-phenylacetamide?
The InChIKey is ILLRKHFDJLZEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O3/c32-22-24-6-8-25(9-7-24)30(39)37-18-16-35(17-19-37)28-11-10-26(31(40)36-14-12-33-13-15-36)21-27(28)34-29(38)20-23-4-2-1-3-5-23/h1-11,21,33H,12-20H2,(H,34,38).
What are the key properties of N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-2-phenylacetamide?
N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-2-phenylacetamide has a molecular weight of 536.64 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-2-phenylacetamide is sourced from PubChem (CID 23819086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).