5-chloro-2-[4-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazin-1-yl]pyrimidine

C22H28ClFN4O3S — CID 66561979

IUPAC5-chloro-2-[4-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazin-1-yl]pyrimidine
SMILESCS(=O)(=O)c1ccc(OCC2CCC(N3CCN(c4ncc(Cl)cn4)CC3)CC2)c(F)c1
InChIInChI=1S/C22H28ClFN4O3S/c1-32(29,30)19-6-7-21(20(24)12-19)31-15-16-2-4-18(5-3-16)27-8-10-28(11-9-27)22-25-13-17(23)14-26-22/h6-7,12-14,16,18H,2-5,8-11,15H2,1H3
InChIKeyBCKQAFISWJDLEI-UHFFFAOYSA-N
MW483.01 g/mol
LogP3.43
Rot. Bonds6

About 5-chloro-2-[4-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazin-1-yl]pyrimidine

5-chloro-2-[4-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazin-1-yl]pyrimidine (PubChem CID 66561979) has the molecular formula C22H28ClFN4O3S and a molecular weight of 483.01 g/mol. Its IUPAC name is 5-chloro-2-[4-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-chloro-2-[4-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazin-1-yl]pyrimidine
PubChem CID66561979
Molecular FormulaC22H28ClFN4O3S
Molecular Weight483.01 g/mol
Exact Mass482.16
IUPAC Name5-chloro-2-[4-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazin-1-yl]pyrimidine
SMILESCS(=O)(=O)c1ccc(OCC2CCC(N3CCN(c4ncc(Cl)cn4)CC3)CC2)c(F)c1
InChIInChI=1S/C22H28ClFN4O3S/c1-32(29,30)19-6-7-21(20(24)12-19)31-15-16-2-4-18(5-3-16)27-8-10-28(11-9-27)22-25-13-17(23)14-26-22/h6-7,12-14,16,18H,2-5,8-11,15H2,1H3
InChIKeyBCKQAFISWJDLEI-UHFFFAOYSA-N
XLogP3.43
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.01
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-chloro-2-[4-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazin-1-yl]pyrimidine 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 5-chloro-2-[4-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 5-chloro-2-[4-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazin-1-yl]pyrimidine (CID 66561979) is 5-chloro-2-[4-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 5-chloro-2-[4-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 5-chloro-2-[4-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazin-1-yl]pyrimidine is CS(=O)(=O)c1ccc(OCC2CCC(N3CCN(c4ncc(Cl)cn4)CC3)CC2)c(F)c1.
What is the InChIKey of 5-chloro-2-[4-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazin-1-yl]pyrimidine?
The InChIKey is BCKQAFISWJDLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFN4O3S/c1-32(29,30)19-6-7-21(20(24)12-19)31-15-16-2-4-18(5-3-16)27-8-10-28(11-9-27)22-25-13-17(23)14-26-22/h6-7,12-14,16,18H,2-5,8-11,15H2,1H3.
What are the key properties of 5-chloro-2-[4-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazin-1-yl]pyrimidine?
5-chloro-2-[4-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazin-1-yl]pyrimidine has a molecular weight of 483.01 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 66561979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).