1-[4-[4-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methoxyphenyl]piperazin-1-yl]ethanone

C20H21ClF3N3O2 — CID 159678886

IUPAC1-[4-[4-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methoxyphenyl]piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(C)=O)CC2)ccc1Cc1ccc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C20H21ClF3N3O2/c1-13(28)26-7-9-27(10-8-26)16-5-3-14(18(12-16)29-2)11-15-4-6-17(19(21)25-15)20(22,23)24/h3-6,12H,7-11H2,1-2H3
InChIKeyZMGMXETWHJXAOM-UHFFFAOYSA-N
MW427.85 g/mol
LogP4.02
Rot. Bonds4

About 1-[4-[4-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methoxyphenyl]piperazin-1-yl]ethanone

1-[4-[4-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methoxyphenyl]piperazin-1-yl]ethanone (PubChem CID 159678886) has the molecular formula C20H21ClF3N3O2 and a molecular weight of 427.85 g/mol. Its IUPAC name is 1-[4-[4-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methoxyphenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methoxyphenyl]piperazin-1-yl]ethanone
PubChem CID159678886
Molecular FormulaC20H21ClF3N3O2
Molecular Weight427.85 g/mol
Exact Mass427.13
IUPAC Name1-[4-[4-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methoxyphenyl]piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(C)=O)CC2)ccc1Cc1ccc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C20H21ClF3N3O2/c1-13(28)26-7-9-27(10-8-26)16-5-3-14(18(12-16)29-2)11-15-4-6-17(19(21)25-15)20(22,23)24/h3-6,12H,7-11H2,1-2H3
InChIKeyZMGMXETWHJXAOM-UHFFFAOYSA-N
XLogP4.02
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.85
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 118464953
1-[4-[3-methoxy-4-[[4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 118121590
ethane;1-[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]ethanone
CID 142419477
1-[4-[4-(2-phenylethyl)-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 175267293
1-[4-[3-methoxy-4-[[4-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 118121591
1-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone
CID 54014888
[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]thiourea
CID 169356268
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide
CID 141464433
2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
CID 142727212
1-[4-[4-[[4-imidazo[1,2-a]pyridin-3-yl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 56683651
4-[4-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-ethylpiperazin-4-ium-1-carboxylic acid
CID 118105657
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-propyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 21071060

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methoxyphenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methoxyphenyl]piperazin-1-yl]ethanone (CID 159678886) is 1-[4-[4-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methoxyphenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methoxyphenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methoxyphenyl]piperazin-1-yl]ethanone is COc1cc(N2CCN(C(C)=O)CC2)ccc1Cc1ccc(C(F)(F)F)c(Cl)n1.
What is the InChIKey of 1-[4-[4-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methoxyphenyl]piperazin-1-yl]ethanone?
The InChIKey is ZMGMXETWHJXAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N3O2/c1-13(28)26-7-9-27(10-8-26)16-5-3-14(18(12-16)29-2)11-15-4-6-17(19(21)25-15)20(22,23)24/h3-6,12H,7-11H2,1-2H3.
What are the key properties of 1-[4-[4-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methoxyphenyl]piperazin-1-yl]ethanone?
1-[4-[4-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methoxyphenyl]piperazin-1-yl]ethanone has a molecular weight of 427.85 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methoxyphenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 159678886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).