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

C31H29N7O3 — CID 23967350

IUPAC4-cyano-N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
SMILESN#Cc1ccc(C(=O)Nc2cc(C(=O)N3CCNCC3)ccc2N2CCN(C(=O)c3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C31H29N7O3/c32-20-22-1-5-24(6-2-22)29(39)35-27-19-26(31(41)37-13-11-34-12-14-37)9-10-28(27)36-15-17-38(18-16-36)30(40)25-7-3-23(21-33)4-8-25/h1-10,19,34H,11-18H2,(H,35,39)
InChIKeyDUIQYJQQDOQCHM-UHFFFAOYSA-N
MW547.62 g/mol
LogP2.69
Rot. Bonds5

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

4-cyano-N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide (PubChem CID 23967350) has the molecular formula C31H29N7O3 and a molecular weight of 547.62 g/mol. Its IUPAC name is 4-cyano-N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
PubChem CID23967350
Molecular FormulaC31H29N7O3
Molecular Weight547.62 g/mol
Exact Mass547.23
IUPAC Name4-cyano-N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
SMILESN#Cc1ccc(C(=O)Nc2cc(C(=O)N3CCNCC3)ccc2N2CCN(C(=O)c3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C31H29N7O3/c32-20-22-1-5-24(6-2-22)29(39)35-27-19-26(31(41)37-13-11-34-12-14-37)9-10-28(27)36-15-17-38(18-16-36)30(40)25-7-3-23(21-33)4-8-25/h1-10,19,34H,11-18H2,(H,35,39)
InChIKeyDUIQYJQQDOQCHM-UHFFFAOYSA-N
XLogP2.69
TPSA132.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.62
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-cyano-N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23933856
4-cyano-N-[5-(piperazine-1-carbonyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 23768522
N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-4-fluorobenzamide
CID 23768913
4-cyano-N-[2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23881731
N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-2-phenylacetamide
CID 23819086
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide
CID 23819123
N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclopentanecarboxamide
CID 23990851
4-tert-butyl-N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23882847
N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]cyclobutanecarboxamide
CID 23823350
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-4-fluorobenzamide
CID 23877457
N-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 23903176
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 23966557

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide?
The IUPAC name of 4-cyano-N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide (CID 23967350) is 4-cyano-N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide.
What is the SMILES notation for 4-cyano-N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide?
The canonical SMILES for 4-cyano-N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide is N#Cc1ccc(C(=O)Nc2cc(C(=O)N3CCNCC3)ccc2N2CCN(C(=O)c3ccc(C#N)cc3)CC2)cc1.
What is the InChIKey of 4-cyano-N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide?
The InChIKey is DUIQYJQQDOQCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N7O3/c32-20-22-1-5-24(6-2-22)29(39)35-27-19-26(31(41)37-13-11-34-12-14-37)9-10-28(27)36-15-17-38(18-16-36)30(40)25-7-3-23(21-33)4-8-25/h1-10,19,34H,11-18H2,(H,35,39).
What are the key properties of 4-cyano-N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide?
4-cyano-N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide has a molecular weight of 547.62 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide is sourced from PubChem (CID 23967350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).