5-[(2S)-4-methyl-2-(phenylmethoxymethyl)piperazin-1-yl]-2-(trifluoromethoxy)aniline

C20H24F3N3O2 — CID 68668799

IUPAC5-[(2S)-4-methyl-2-(phenylmethoxymethyl)piperazin-1-yl]-2-(trifluoromethoxy)aniline
SMILESCN1CCN(c2ccc(OC(F)(F)F)c(N)c2)[C@H](COCc2ccccc2)C1
InChIInChI=1S/C20H24F3N3O2/c1-25-9-10-26(16-7-8-19(18(24)11-16)28-20(21,22)23)17(12-25)14-27-13-15-5-3-2-4-6-15/h2-8,11,17H,9-10,12-14,24H2,1H3/t17-/m0/s1
InChIKeyLRQXLFJGIPRMTD-KRWDZBQOSA-N
MW395.43 g/mol
LogP3.50
Rot. Bonds6

About 5-[(2S)-4-methyl-2-(phenylmethoxymethyl)piperazin-1-yl]-2-(trifluoromethoxy)aniline

5-[(2S)-4-methyl-2-(phenylmethoxymethyl)piperazin-1-yl]-2-(trifluoromethoxy)aniline (PubChem CID 68668799) has the molecular formula C20H24F3N3O2 and a molecular weight of 395.43 g/mol. Its IUPAC name is 5-[(2S)-4-methyl-2-(phenylmethoxymethyl)piperazin-1-yl]-2-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name5-[(2S)-4-methyl-2-(phenylmethoxymethyl)piperazin-1-yl]-2-(trifluoromethoxy)aniline
PubChem CID68668799
Molecular FormulaC20H24F3N3O2
Molecular Weight395.43 g/mol
Exact Mass395.18
IUPAC Name5-[(2S)-4-methyl-2-(phenylmethoxymethyl)piperazin-1-yl]-2-(trifluoromethoxy)aniline
SMILESCN1CCN(c2ccc(OC(F)(F)F)c(N)c2)[C@H](COCc2ccccc2)C1
InChIInChI=1S/C20H24F3N3O2/c1-25-9-10-26(16-7-8-19(18(24)11-16)28-20(21,22)23)17(12-25)14-27-13-15-5-3-2-4-6-15/h2-8,11,17H,9-10,12-14,24H2,1H3/t17-/m0/s1
InChIKeyLRQXLFJGIPRMTD-KRWDZBQOSA-N
XLogP3.50
TPSA50.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-4-methyl-2-(phenylmethoxymethyl)piperazin-1-yl]-2-(trifluoromethoxy)aniline?
The IUPAC name of 5-[(2S)-4-methyl-2-(phenylmethoxymethyl)piperazin-1-yl]-2-(trifluoromethoxy)aniline (CID 68668799) is 5-[(2S)-4-methyl-2-(phenylmethoxymethyl)piperazin-1-yl]-2-(trifluoromethoxy)aniline.
What is the SMILES notation for 5-[(2S)-4-methyl-2-(phenylmethoxymethyl)piperazin-1-yl]-2-(trifluoromethoxy)aniline?
The canonical SMILES for 5-[(2S)-4-methyl-2-(phenylmethoxymethyl)piperazin-1-yl]-2-(trifluoromethoxy)aniline is CN1CCN(c2ccc(OC(F)(F)F)c(N)c2)[C@H](COCc2ccccc2)C1.
What is the InChIKey of 5-[(2S)-4-methyl-2-(phenylmethoxymethyl)piperazin-1-yl]-2-(trifluoromethoxy)aniline?
The InChIKey is LRQXLFJGIPRMTD-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24F3N3O2/c1-25-9-10-26(16-7-8-19(18(24)11-16)28-20(21,22)23)17(12-25)14-27-13-15-5-3-2-4-6-15/h2-8,11,17H,9-10,12-14,24H2,1H3/t17-/m0/s1.
What are the key properties of 5-[(2S)-4-methyl-2-(phenylmethoxymethyl)piperazin-1-yl]-2-(trifluoromethoxy)aniline?
5-[(2S)-4-methyl-2-(phenylmethoxymethyl)piperazin-1-yl]-2-(trifluoromethoxy)aniline has a molecular weight of 395.43 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-4-methyl-2-(phenylmethoxymethyl)piperazin-1-yl]-2-(trifluoromethoxy)aniline is sourced from PubChem (CID 68668799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).