N-[4-[4-(4-cyanophenyl)piperazin-1-yl]phenyl]-4-[2-(2-fluoroethoxy)ethoxy]benzamide

C28H29FN4O3 — CID 142608248

IUPACN-[4-[4-(4-cyanophenyl)piperazin-1-yl]phenyl]-4-[2-(2-fluoroethoxy)ethoxy]benzamide
SMILESN#Cc1ccc(N2CCN(c3ccc(NC(=O)c4ccc(OCCOCCF)cc4)cc3)CC2)cc1
InChIInChI=1S/C28H29FN4O3/c29-13-18-35-19-20-36-27-11-3-23(4-12-27)28(34)31-24-5-9-26(10-6-24)33-16-14-32(15-17-33)25-7-1-22(21-30)2-8-25/h1-12H,13-20H2,(H,31,34)
InChIKeySJCPBMUPORSYLN-UHFFFAOYSA-N
MW488.56 g/mol
LogP4.50
Rot. Bonds10

About N-[4-[4-(4-cyanophenyl)piperazin-1-yl]phenyl]-4-[2-(2-fluoroethoxy)ethoxy]benzamide

N-[4-[4-(4-cyanophenyl)piperazin-1-yl]phenyl]-4-[2-(2-fluoroethoxy)ethoxy]benzamide (PubChem CID 142608248) has the molecular formula C28H29FN4O3 and a molecular weight of 488.56 g/mol. Its IUPAC name is N-[4-[4-(4-cyanophenyl)piperazin-1-yl]phenyl]-4-[2-(2-fluoroethoxy)ethoxy]benzamide.

Molecular Properties

Compound NameN-[4-[4-(4-cyanophenyl)piperazin-1-yl]phenyl]-4-[2-(2-fluoroethoxy)ethoxy]benzamide
PubChem CID142608248
Molecular FormulaC28H29FN4O3
Molecular Weight488.56 g/mol
Exact Mass488.22
IUPAC NameN-[4-[4-(4-cyanophenyl)piperazin-1-yl]phenyl]-4-[2-(2-fluoroethoxy)ethoxy]benzamide
SMILESN#Cc1ccc(N2CCN(c3ccc(NC(=O)c4ccc(OCCOCCF)cc4)cc3)CC2)cc1
InChIInChI=1S/C28H29FN4O3/c29-13-18-35-19-20-36-27-11-3-23(4-12-27)28(34)31-24-5-9-26(10-6-24)33-16-14-32(15-17-33)25-7-1-22(21-30)2-8-25/h1-12H,13-20H2,(H,31,34)
InChIKeySJCPBMUPORSYLN-UHFFFAOYSA-N
XLogP4.50
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(4-cyanophenyl)piperazin-1-yl]phenyl]-3-[2-(2-fluoroethoxy)ethoxy]benzamide
CID 175052415
ethane;4-[2-(2-hydroxyethoxy)ethoxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 142608117
N-[4-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]phenyl]-4-(2-prop-2-ynoxyethoxy)benzamide
CID 142608108
N-[4-[4-(4-cyanophenyl)piperazin-1-yl]phenyl]-5-methoxypyridine-2-carboxamide
CID 142608157
4-butoxy-N-(4-piperidin-1-ylphenyl)benzamide
CID 2269315
N-(4-cyanophenyl)-4-decoxybenzamide
CID 101059552
N-[4-(3-methoxyazetidin-1-yl)phenyl]-4-(2-methoxyethoxy)benzamide
CID 91814615
1-N-(4-cyanophenyl)-4-N-(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109050095
4-(2-ethoxyethoxy)-N-[4-[[4-(2-ethoxyethoxy)benzoyl]amino]phenyl]benzamide
CID 17113406
4-fluoro-N-[4-[2-[4-[(4-fluorobenzoyl)amino]phenoxy]ethoxy]phenyl]benzamide
CID 17386974
N-[4-[2-(4-cyanophenoxy)ethoxy]phenyl]acetamide
CID 51142297
4-(2-methoxyethoxy)-N-[4-(2-methoxyethoxy)phenyl]benzamide
CID 15943272

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-cyanophenyl)piperazin-1-yl]phenyl]-4-[2-(2-fluoroethoxy)ethoxy]benzamide?
The IUPAC name of N-[4-[4-(4-cyanophenyl)piperazin-1-yl]phenyl]-4-[2-(2-fluoroethoxy)ethoxy]benzamide (CID 142608248) is N-[4-[4-(4-cyanophenyl)piperazin-1-yl]phenyl]-4-[2-(2-fluoroethoxy)ethoxy]benzamide.
What is the SMILES notation for N-[4-[4-(4-cyanophenyl)piperazin-1-yl]phenyl]-4-[2-(2-fluoroethoxy)ethoxy]benzamide?
The canonical SMILES for N-[4-[4-(4-cyanophenyl)piperazin-1-yl]phenyl]-4-[2-(2-fluoroethoxy)ethoxy]benzamide is N#Cc1ccc(N2CCN(c3ccc(NC(=O)c4ccc(OCCOCCF)cc4)cc3)CC2)cc1.
What is the InChIKey of N-[4-[4-(4-cyanophenyl)piperazin-1-yl]phenyl]-4-[2-(2-fluoroethoxy)ethoxy]benzamide?
The InChIKey is SJCPBMUPORSYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O3/c29-13-18-35-19-20-36-27-11-3-23(4-12-27)28(34)31-24-5-9-26(10-6-24)33-16-14-32(15-17-33)25-7-1-22(21-30)2-8-25/h1-12H,13-20H2,(H,31,34).
What are the key properties of N-[4-[4-(4-cyanophenyl)piperazin-1-yl]phenyl]-4-[2-(2-fluoroethoxy)ethoxy]benzamide?
N-[4-[4-(4-cyanophenyl)piperazin-1-yl]phenyl]-4-[2-(2-fluoroethoxy)ethoxy]benzamide has a molecular weight of 488.56 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-cyanophenyl)piperazin-1-yl]phenyl]-4-[2-(2-fluoroethoxy)ethoxy]benzamide is sourced from PubChem (CID 142608248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).