(2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol

C21H26ClFN2O2 — CID 66551959

IUPAC(2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
SMILESCc1ccc(OC[C@@H](O)CN2CCN(Cc3c(F)cccc3Cl)CC2)cc1
InChIInChI=1S/C21H26ClFN2O2/c1-16-5-7-18(8-6-16)27-15-17(26)13-24-9-11-25(12-10-24)14-19-20(22)3-2-4-21(19)23/h2-8,17,26H,9-15H2,1H3/t17-/m0/s1
InChIKeyDFPKUAJZISWUOI-KRWDZBQOSA-N
MW392.90 g/mol
LogP3.35
Rot. Bonds7

About (2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol

(2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol (PubChem CID 66551959) has the molecular formula C21H26ClFN2O2 and a molecular weight of 392.90 g/mol. Its IUPAC name is (2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
PubChem CID66551959
Molecular FormulaC21H26ClFN2O2
Molecular Weight392.90 g/mol
Exact Mass392.17
IUPAC Name(2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
SMILESCc1ccc(OC[C@@H](O)CN2CCN(Cc3c(F)cccc3Cl)CC2)cc1
InChIInChI=1S/C21H26ClFN2O2/c1-16-5-7-18(8-6-16)27-15-17(26)13-24-9-11-25(12-10-24)14-19-20(22)3-2-4-21(19)23/h2-8,17,26H,9-15H2,1H3/t17-/m0/s1
InChIKeyDFPKUAJZISWUOI-KRWDZBQOSA-N
XLogP3.35
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.90
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
CID 7189282
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 3701376
1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 4254699
1-(4-benzylpiperazin-1-yl)-3-(4-methylphenoxy)propan-2-ol;dihydrochloride
CID 18593233
1-(4-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3145443
1-(4-methoxyphenoxy)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3388778
(2R)-1-(4-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 8741482
1-(4-methylphenoxy)-3-(4-propan-2-ylpiperazin-1-yl)propan-2-ol
CID 86928518
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 71960280
1-(4-chlorophenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3747847
1-(4-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 18593236
(2R)-1-(4-chlorophenoxy)-3-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 66550775

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol (CID 66551959) is (2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol is Cc1ccc(OC[C@@H](O)CN2CCN(Cc3c(F)cccc3Cl)CC2)cc1.
What is the InChIKey of (2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol?
The InChIKey is DFPKUAJZISWUOI-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26ClFN2O2/c1-16-5-7-18(8-6-16)27-15-17(26)13-24-9-11-25(12-10-24)14-19-20(22)3-2-4-21(19)23/h2-8,17,26H,9-15H2,1H3/t17-/m0/s1.
What are the key properties of (2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol?
(2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol has a molecular weight of 392.90 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol is sourced from PubChem (CID 66551959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).