[3-methyl-4-(2-phenylethyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone

C20H21F3N2O — CID 110658186

IUPAC[3-methyl-4-(2-phenylethyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
SMILESCC1CN(C(=O)c2ccc(F)c(F)c2F)CCN1CCc1ccccc1
InChIInChI=1S/C20H21F3N2O/c1-14-13-25(20(26)16-7-8-17(21)19(23)18(16)22)12-11-24(14)10-9-15-5-3-2-4-6-15/h2-8,14H,9-13H2,1H3
InChIKeyXFNRHHRYAGUYQP-UHFFFAOYSA-N
MW362.40 g/mol
LogP3.49
Rot. Bonds4

About [3-methyl-4-(2-phenylethyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone

[3-methyl-4-(2-phenylethyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone (PubChem CID 110658186) has the molecular formula C20H21F3N2O and a molecular weight of 362.40 g/mol. Its IUPAC name is [3-methyl-4-(2-phenylethyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone.

Molecular Properties

Compound Name[3-methyl-4-(2-phenylethyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
PubChem CID110658186
Molecular FormulaC20H21F3N2O
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC Name[3-methyl-4-(2-phenylethyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
SMILESCC1CN(C(=O)c2ccc(F)c(F)c2F)CCN1CCc1ccccc1
InChIInChI=1S/C20H21F3N2O/c1-14-13-25(20(26)16-7-8-17(21)19(23)18(16)22)12-11-24(14)10-9-15-5-3-2-4-6-15/h2-8,14H,9-13H2,1H3
InChIKeyXFNRHHRYAGUYQP-UHFFFAOYSA-N
XLogP3.49
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3,4-difluorophenyl)-[3-methyl-4-(2-phenylethyl)piperazin-1-yl]methanone
CID 110658185
[3-methyl-4-(2-phenylethyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 110658125
(3,4-dichlorophenyl)-[3-methyl-4-(2-phenylethyl)piperazin-1-yl]methanone
CID 110658142
(4-benzyl-3-methylpiperazin-1-yl)-phenylmethanone
CID 10803751
(4-ethyl-3-methylpiperazin-1-yl)-(2-hydroxyphenyl)methanone
CID 63620718
2-(4-methoxyphenyl)-1-[3-methyl-4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 110658153
1-[3-methyl-4-(2-phenylethyl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110658208
[3-methyl-4-(2-phenylethyl)piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 110658199
(3-hydroxy-4-methylpiperidin-1-yl)-(2,3,4-trifluorophenyl)methanone
CID 103900375
(3,4-difluorophenyl)-[3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methanone
CID 110658326
(4-chloro-2-hydroxyphenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 63621212
[3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 110658291

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(2-phenylethyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The IUPAC name of [3-methyl-4-(2-phenylethyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone (CID 110658186) is [3-methyl-4-(2-phenylethyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone.
What is the SMILES notation for [3-methyl-4-(2-phenylethyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The canonical SMILES for [3-methyl-4-(2-phenylethyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone is CC1CN(C(=O)c2ccc(F)c(F)c2F)CCN1CCc1ccccc1.
What is the InChIKey of [3-methyl-4-(2-phenylethyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The InChIKey is XFNRHHRYAGUYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O/c1-14-13-25(20(26)16-7-8-17(21)19(23)18(16)22)12-11-24(14)10-9-15-5-3-2-4-6-15/h2-8,14H,9-13H2,1H3.
What are the key properties of [3-methyl-4-(2-phenylethyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
[3-methyl-4-(2-phenylethyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone has a molecular weight of 362.40 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(2-phenylethyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone is sourced from PubChem (CID 110658186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).