[4-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

C26H21F7N2O2 — CID 19329612

IUPAC[4-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(COc2c(F)c(F)cc(F)c2F)cc1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H21F7N2O2/c27-20-13-21(28)23(30)24(22(20)29)37-15-16-4-6-18(7-5-16)25(36)35-10-8-34(9-11-35)14-17-2-1-3-19(12-17)26(31,32)33/h1-7,12-13H,8-11,14-15H2
InChIKeyKGTKVBZMMRDHRK-UHFFFAOYSA-N
MW526.45 g/mol
LogP5.80
Rot. Bonds6

About [4-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

[4-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 19329612) has the molecular formula C26H21F7N2O2 and a molecular weight of 526.45 g/mol. Its IUPAC name is [4-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
PubChem CID19329612
Molecular FormulaC26H21F7N2O2
Molecular Weight526.45 g/mol
Exact Mass526.15
IUPAC Name[4-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(COc2c(F)c(F)cc(F)c2F)cc1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H21F7N2O2/c27-20-13-21(28)23(30)24(22(20)29)37-15-16-4-6-18(7-5-16)25(36)35-10-8-34(9-11-35)14-17-2-1-3-19(12-17)26(31,32)33/h1-7,12-13H,8-11,14-15H2
InChIKeyKGTKVBZMMRDHRK-UHFFFAOYSA-N
XLogP5.80
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.45
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze [4-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-[(4-chlorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329644
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methanone
CID 19293180
[3-[(4-ethylphenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329553
(3,5-dimethoxyphenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 4776915
(3-bromophenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329650
2,3-dihydro-1H-inden-5-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 9021240
[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329641
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55361222
[4-(3-methoxyoxetan-3-yl)phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 164533591
3-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]benzamide
CID 86993504
2,2,2-trifluoro-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19329601
[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329568

Frequently Asked Questions

What is the IUPAC name of [4-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of [4-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (CID 19329612) is [4-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is O=C(c1ccc(COc2c(F)c(F)cc(F)c2F)cc1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is KGTKVBZMMRDHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F7N2O2/c27-20-13-21(28)23(30)24(22(20)29)37-15-16-4-6-18(7-5-16)25(36)35-10-8-34(9-11-35)14-17-2-1-3-19(12-17)26(31,32)33/h1-7,12-13H,8-11,14-15H2.
What are the key properties of [4-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
[4-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 526.45 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19329612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).