[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone

C21H22ClF3N2O3 — CID 55609464

IUPAC[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone
SMILESCOc1ccc(Cl)cc1CN1CCN(C(=O)c2ccc(OCC(F)(F)F)cc2)CC1
InChIInChI=1S/C21H22ClF3N2O3/c1-29-19-7-4-17(22)12-16(19)13-26-8-10-27(11-9-26)20(28)15-2-5-18(6-3-15)30-14-21(23,24)25/h2-7,12H,8-11,13-14H2,1H3
InChIKeyCNKGOHCRBXROMU-UHFFFAOYSA-N
MW442.87 g/mol
LogP4.25
Rot. Bonds6

About [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone

[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone (PubChem CID 55609464) has the molecular formula C21H22ClF3N2O3 and a molecular weight of 442.87 g/mol. Its IUPAC name is [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone
PubChem CID55609464
Molecular FormulaC21H22ClF3N2O3
Molecular Weight442.87 g/mol
Exact Mass442.13
IUPAC Name[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone
SMILESCOc1ccc(Cl)cc1CN1CCN(C(=O)c2ccc(OCC(F)(F)F)cc2)CC1
InChIInChI=1S/C21H22ClF3N2O3/c1-29-19-7-4-17(22)12-16(19)13-26-8-10-27(11-9-26)20(28)15-2-5-18(6-3-15)30-14-21(23,24)25/h2-7,12H,8-11,13-14H2,1H3
InChIKeyCNKGOHCRBXROMU-UHFFFAOYSA-N
XLogP4.25
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.87
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone with MolForge

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Related Compounds

[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone
CID 55588569
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 17463626
(3,4-dimethoxyphenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131708
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]methanone
CID 112841278
[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329568
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(5-methyl-3,4-dihydropyrazol-2-yl)phenyl]methanone
CID 55761314
[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19294863
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone
CID 55774759
[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-iodophenyl)methanone
CID 31792217
(4-methoxyphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 704389
1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 55588565
[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 1131754

Frequently Asked Questions

What is the IUPAC name of [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone?
The IUPAC name of [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone (CID 55609464) is [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone.
What is the SMILES notation for [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone?
The canonical SMILES for [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone is COc1ccc(Cl)cc1CN1CCN(C(=O)c2ccc(OCC(F)(F)F)cc2)CC1.
What is the InChIKey of [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone?
The InChIKey is CNKGOHCRBXROMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N2O3/c1-29-19-7-4-17(22)12-16(19)13-26-8-10-27(11-9-26)20(28)15-2-5-18(6-3-15)30-14-21(23,24)25/h2-7,12H,8-11,13-14H2,1H3.
What are the key properties of [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone?
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone has a molecular weight of 442.87 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone is sourced from PubChem (CID 55609464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).