2-(3-chloro-5-methylphenyl)-4-fluoro-6-(2-piperazin-1-yl-4-pyridinyl)phenol

C22H21ClFN3O — CID 175832286

IUPAC2-(3-chloro-5-methylphenyl)-4-fluoro-6-(2-piperazin-1-yl-4-pyridinyl)phenol
SMILESCc1cc(Cl)cc(-c2cc(F)cc(-c3ccnc(N4CCNCC4)c3)c2O)c1
InChIInChI=1S/C22H21ClFN3O/c1-14-8-16(10-17(23)9-14)20-13-18(24)12-19(22(20)28)15-2-3-26-21(11-15)27-6-4-25-5-7-27/h2-3,8-13,25,28H,4-7H2,1H3
InChIKeyYNGFAVHKXVRSEJ-UHFFFAOYSA-N
MW397.88 g/mol
LogP4.63
Rot. Bonds3

About 2-(3-chloro-5-methylphenyl)-4-fluoro-6-(2-piperazin-1-yl-4-pyridinyl)phenol

2-(3-chloro-5-methylphenyl)-4-fluoro-6-(2-piperazin-1-yl-4-pyridinyl)phenol (PubChem CID 175832286) has the molecular formula C22H21ClFN3O and a molecular weight of 397.88 g/mol. Its IUPAC name is 2-(3-chloro-5-methylphenyl)-4-fluoro-6-(2-piperazin-1-yl-4-pyridinyl)phenol.

Molecular Properties

Compound Name2-(3-chloro-5-methylphenyl)-4-fluoro-6-(2-piperazin-1-yl-4-pyridinyl)phenol
PubChem CID175832286
Molecular FormulaC22H21ClFN3O
Molecular Weight397.88 g/mol
Exact Mass397.14
IUPAC Name2-(3-chloro-5-methylphenyl)-4-fluoro-6-(2-piperazin-1-yl-4-pyridinyl)phenol
SMILESCc1cc(Cl)cc(-c2cc(F)cc(-c3ccnc(N4CCNCC4)c3)c2O)c1
InChIInChI=1S/C22H21ClFN3O/c1-14-8-16(10-17(23)9-14)20-13-18(24)12-19(22(20)28)15-2-3-26-21(11-15)27-6-4-25-5-7-27/h2-3,8-13,25,28H,4-7H2,1H3
InChIKeyYNGFAVHKXVRSEJ-UHFFFAOYSA-N
XLogP4.63
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(3-chloro-5-methylphenyl)-4-fluoro-6-(2-piperazin-1-yl-4-pyridinyl)phenol 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 2-(3-chloro-5-methylphenyl)-4-fluoro-6-(2-piperazin-1-yl-4-pyridinyl)phenol?
The IUPAC name of 2-(3-chloro-5-methylphenyl)-4-fluoro-6-(2-piperazin-1-yl-4-pyridinyl)phenol (CID 175832286) is 2-(3-chloro-5-methylphenyl)-4-fluoro-6-(2-piperazin-1-yl-4-pyridinyl)phenol.
What is the SMILES notation for 2-(3-chloro-5-methylphenyl)-4-fluoro-6-(2-piperazin-1-yl-4-pyridinyl)phenol?
The canonical SMILES for 2-(3-chloro-5-methylphenyl)-4-fluoro-6-(2-piperazin-1-yl-4-pyridinyl)phenol is Cc1cc(Cl)cc(-c2cc(F)cc(-c3ccnc(N4CCNCC4)c3)c2O)c1.
What is the InChIKey of 2-(3-chloro-5-methylphenyl)-4-fluoro-6-(2-piperazin-1-yl-4-pyridinyl)phenol?
The InChIKey is YNGFAVHKXVRSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O/c1-14-8-16(10-17(23)9-14)20-13-18(24)12-19(22(20)28)15-2-3-26-21(11-15)27-6-4-25-5-7-27/h2-3,8-13,25,28H,4-7H2,1H3.
What are the key properties of 2-(3-chloro-5-methylphenyl)-4-fluoro-6-(2-piperazin-1-yl-4-pyridinyl)phenol?
2-(3-chloro-5-methylphenyl)-4-fluoro-6-(2-piperazin-1-yl-4-pyridinyl)phenol has a molecular weight of 397.88 g/mol, XLogP of 4.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-methylphenyl)-4-fluoro-6-(2-piperazin-1-yl-4-pyridinyl)phenol is sourced from PubChem (CID 175832286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).