(3-methoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

C20H21F3N2O2 — CID 650667

IUPAC(3-methoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCN(Cc3ccccc3C(F)(F)F)CC2)c1
InChIInChI=1S/C20H21F3N2O2/c1-27-17-7-4-6-15(13-17)19(26)25-11-9-24(10-12-25)14-16-5-2-3-8-18(16)20(21,22)23/h2-8,13H,9-12,14H2,1H3
InChIKeyINMBTIGPGJYALK-UHFFFAOYSA-N
MW378.39 g/mol
LogP3.67
Rot. Bonds4

About (3-methoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

(3-methoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 650667) has the molecular formula C20H21F3N2O2 and a molecular weight of 378.39 g/mol. Its IUPAC name is (3-methoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-methoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
PubChem CID650667
Molecular FormulaC20H21F3N2O2
Molecular Weight378.39 g/mol
Exact Mass378.16
IUPAC Name(3-methoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCN(Cc3ccccc3C(F)(F)F)CC2)c1
InChIInChI=1S/C20H21F3N2O2/c1-27-17-7-4-6-15(13-17)19(26)25-11-9-24(10-12-25)14-16-5-2-3-8-18(16)20(21,22)23/h2-8,13H,9-12,14H2,1H3
InChIKeyINMBTIGPGJYALK-UHFFFAOYSA-N
XLogP3.67
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of (3-methoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (CID 650667) is (3-methoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-methoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for (3-methoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is COc1cccc(C(=O)N2CCN(Cc3ccccc3C(F)(F)F)CC2)c1.
What is the InChIKey of (3-methoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is INMBTIGPGJYALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O2/c1-27-17-7-4-6-15(13-17)19(26)25-11-9-24(10-12-25)14-16-5-2-3-8-18(16)20(21,22)23/h2-8,13H,9-12,14H2,1H3.
What are the key properties of (3-methoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
(3-methoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 378.39 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 650667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).