[4-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone

C27H27Cl2FN2O2 — CID 19329427

IUPAC[4-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCc1cc(OCc2ccc(C(=O)N3CCN(Cc4c(F)cccc4Cl)CC3)cc2)cc(C)c1Cl
InChIInChI=1S/C27H27Cl2FN2O2/c1-18-14-22(15-19(2)26(18)29)34-17-20-6-8-21(9-7-20)27(33)32-12-10-31(11-13-32)16-23-24(28)4-3-5-25(23)30/h3-9,14-15H,10-13,16-17H2,1-2H3
InChIKeyLDBUOQQXTZKQDK-UHFFFAOYSA-N
MW501.43 g/mol
LogP6.29
Rot. Bonds6

About [4-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone

[4-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19329427) has the molecular formula C27H27Cl2FN2O2 and a molecular weight of 501.43 g/mol. Its IUPAC name is [4-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID19329427
Molecular FormulaC27H27Cl2FN2O2
Molecular Weight501.43 g/mol
Exact Mass500.14
IUPAC Name[4-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCc1cc(OCc2ccc(C(=O)N3CCN(Cc4c(F)cccc4Cl)CC3)cc2)cc(C)c1Cl
InChIInChI=1S/C27H27Cl2FN2O2/c1-18-14-22(15-19(2)26(18)29)34-17-20-6-8-21(9-7-20)27(33)32-12-10-31(11-13-32)16-23-24(28)4-3-5-25(23)30/h3-9,14-15H,10-13,16-17H2,1-2H3
InChIKeyLDBUOQQXTZKQDK-UHFFFAOYSA-N
XLogP6.29
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.43
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone 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

[4-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19327436
[4-[(4-chloro-3-methylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19327432
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 19329498
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone
CID 29096865
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 19329449
[4-[(4-chloro-3-methylphenoxy)methyl]phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19323221
N-[4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 46510071
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
CID 19444381
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3-methoxyphenoxy)methyl]thiophen-2-yl]methanone
CID 19500961
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(2,6-dimethylphenoxy)methyl]phenyl]methanone
CID 19295139
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone
CID 9440777
5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one
CID 155279283

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [4-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone (CID 19329427) is [4-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone is Cc1cc(OCc2ccc(C(=O)N3CCN(Cc4c(F)cccc4Cl)CC3)cc2)cc(C)c1Cl.
What is the InChIKey of [4-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is LDBUOQQXTZKQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2FN2O2/c1-18-14-22(15-19(2)26(18)29)34-17-20-6-8-21(9-7-20)27(33)32-12-10-31(11-13-32)16-23-24(28)4-3-5-25(23)30/h3-9,14-15H,10-13,16-17H2,1-2H3.
What are the key properties of [4-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone?
[4-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 501.43 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19329427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).