N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-4-fluorobenzamide

C26H31ClFN5O — CID 10896185

IUPACN-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-4-fluorobenzamide
SMILESO=C(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)c1ccc(F)cc1
InChIInChI=1S/C26H31ClFN5O/c27-21-5-8-23-24(9-12-30-25(23)19-21)29-10-1-13-32-15-17-33(18-16-32)14-2-11-31-26(34)20-3-6-22(28)7-4-20/h3-9,12,19H,1-2,10-11,13-18H2,(H,29,30)(H,31,34)
InChIKeyFCALGFKFZFJXQS-UHFFFAOYSA-N
MW484.02 g/mol
LogP4.27
Rot. Bonds10

About N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-4-fluorobenzamide

N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-4-fluorobenzamide (PubChem CID 10896185) has the molecular formula C26H31ClFN5O and a molecular weight of 484.02 g/mol. Its IUPAC name is N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-4-fluorobenzamide
PubChem CID10896185
Molecular FormulaC26H31ClFN5O
Molecular Weight484.02 g/mol
Exact Mass483.22
IUPAC NameN-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-4-fluorobenzamide
SMILESO=C(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)c1ccc(F)cc1
InChIInChI=1S/C26H31ClFN5O/c27-21-5-8-23-24(9-12-30-25(23)19-21)29-10-1-13-32-15-17-33(18-16-32)14-2-11-31-26(34)20-3-6-22(28)7-4-20/h3-9,12,19H,1-2,10-11,13-18H2,(H,29,30)(H,31,34)
InChIKeyFCALGFKFZFJXQS-UHFFFAOYSA-N
XLogP4.27
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.02
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-4-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-4-fluorobenzamide?
The IUPAC name of N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-4-fluorobenzamide (CID 10896185) is N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-4-fluorobenzamide?
The canonical SMILES for N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-4-fluorobenzamide is O=C(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)c1ccc(F)cc1.
What is the InChIKey of N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-4-fluorobenzamide?
The InChIKey is FCALGFKFZFJXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFN5O/c27-21-5-8-23-24(9-12-30-25(23)19-21)29-10-1-13-32-15-17-33(18-16-32)14-2-11-31-26(34)20-3-6-22(28)7-4-20/h3-9,12,19H,1-2,10-11,13-18H2,(H,29,30)(H,31,34).
What are the key properties of N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-4-fluorobenzamide?
N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-4-fluorobenzamide has a molecular weight of 484.02 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-4-fluorobenzamide is sourced from PubChem (CID 10896185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).