N-[4-[4-(4-cyanophenyl)piperazin-1-yl]phenyl]-3-[2-(2-fluoroethoxy)ethoxy]benzamide

C28H29FN4O3 — CID 175052415

IUPACN-[4-[4-(4-cyanophenyl)piperazin-1-yl]phenyl]-3-[2-(2-fluoroethoxy)ethoxy]benzamide
SMILESN#Cc1ccc(N2CCN(c3ccc(NC(=O)c4cccc(OCCOCCF)c4)cc3)CC2)cc1
InChIInChI=1S/C28H29FN4O3/c29-12-17-35-18-19-36-27-3-1-2-23(20-27)28(34)31-24-6-10-26(11-7-24)33-15-13-32(14-16-33)25-8-4-22(21-30)5-9-25/h1-11,20H,12-19H2,(H,31,34)
InChIKeyADEJZLDOCPQAOM-UHFFFAOYSA-N
MW488.56 g/mol
LogP4.50
Rot. Bonds10

About N-[4-[4-(4-cyanophenyl)piperazin-1-yl]phenyl]-3-[2-(2-fluoroethoxy)ethoxy]benzamide

N-[4-[4-(4-cyanophenyl)piperazin-1-yl]phenyl]-3-[2-(2-fluoroethoxy)ethoxy]benzamide (PubChem CID 175052415) 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]-3-[2-(2-fluoroethoxy)ethoxy]benzamide.

Molecular Properties

Compound NameN-[4-[4-(4-cyanophenyl)piperazin-1-yl]phenyl]-3-[2-(2-fluoroethoxy)ethoxy]benzamide
PubChem CID175052415
Molecular FormulaC28H29FN4O3
Molecular Weight488.56 g/mol
Exact Mass488.22
IUPAC NameN-[4-[4-(4-cyanophenyl)piperazin-1-yl]phenyl]-3-[2-(2-fluoroethoxy)ethoxy]benzamide
SMILESN#Cc1ccc(N2CCN(c3ccc(NC(=O)c4cccc(OCCOCCF)c4)cc3)CC2)cc1
InChIInChI=1S/C28H29FN4O3/c29-12-17-35-18-19-36-27-3-1-2-23(20-27)28(34)31-24-6-10-26(11-7-24)33-15-13-32(14-16-33)25-8-4-22(21-30)5-9-25/h1-11,20H,12-19H2,(H,31,34)
InChIKeyADEJZLDOCPQAOM-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]-4-[2-(2-fluoroethoxy)ethoxy]benzamide
CID 142608248
3-butoxy-N-[4-(4-ethylpiperazin-1-yl)phenyl]benzamide
CID 2200234
N-(4-piperidin-1-ylphenyl)-3-propoxybenzamide
CID 2894189
N-[4-(4-acetylpiperazin-1-yl)phenyl]-3-butoxybenzamide
CID 3140260
3-ethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 834145
N-[4-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]phenyl]-4-(2-prop-2-ynoxyethoxy)benzamide
CID 142608108
ethane;4-[2-(2-hydroxyethoxy)ethoxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 142608117
1-N-(4-cyanophenyl)-3-N-(4-ethoxyphenyl)benzene-1,3-dicarboxamide
CID 109057669
N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-propoxybenzamide
CID 5202976
N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-3-propoxybenzamide
CID 17050493
3-(2-methylpropoxy)-N-(4-piperidin-1-ylphenyl)benzamide
CID 7491837
3-phenylmethoxy-N-(4-piperidin-1-ylphenyl)benzamide
CID 2275832

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-cyanophenyl)piperazin-1-yl]phenyl]-3-[2-(2-fluoroethoxy)ethoxy]benzamide?
The IUPAC name of N-[4-[4-(4-cyanophenyl)piperazin-1-yl]phenyl]-3-[2-(2-fluoroethoxy)ethoxy]benzamide (CID 175052415) is N-[4-[4-(4-cyanophenyl)piperazin-1-yl]phenyl]-3-[2-(2-fluoroethoxy)ethoxy]benzamide.
What is the SMILES notation for N-[4-[4-(4-cyanophenyl)piperazin-1-yl]phenyl]-3-[2-(2-fluoroethoxy)ethoxy]benzamide?
The canonical SMILES for N-[4-[4-(4-cyanophenyl)piperazin-1-yl]phenyl]-3-[2-(2-fluoroethoxy)ethoxy]benzamide is N#Cc1ccc(N2CCN(c3ccc(NC(=O)c4cccc(OCCOCCF)c4)cc3)CC2)cc1.
What is the InChIKey of N-[4-[4-(4-cyanophenyl)piperazin-1-yl]phenyl]-3-[2-(2-fluoroethoxy)ethoxy]benzamide?
The InChIKey is ADEJZLDOCPQAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O3/c29-12-17-35-18-19-36-27-3-1-2-23(20-27)28(34)31-24-6-10-26(11-7-24)33-15-13-32(14-16-33)25-8-4-22(21-30)5-9-25/h1-11,20H,12-19H2,(H,31,34).
What are the key properties of N-[4-[4-(4-cyanophenyl)piperazin-1-yl]phenyl]-3-[2-(2-fluoroethoxy)ethoxy]benzamide?
N-[4-[4-(4-cyanophenyl)piperazin-1-yl]phenyl]-3-[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]-3-[2-(2-fluoroethoxy)ethoxy]benzamide is sourced from PubChem (CID 175052415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).