4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid

C19H19F3N2O3 — CID 68722428

IUPAC4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(Cc2cccc(Oc3cccc(C(F)(F)F)c3)c2)CC1
InChIInChI=1S/C19H19F3N2O3/c20-19(21,22)15-4-2-6-17(12-15)27-16-5-1-3-14(11-16)13-23-7-9-24(10-8-23)18(25)26/h1-6,11-12H,7-10,13H2,(H,25,26)
InChIKeyKWHAUTPNQTWQLI-UHFFFAOYSA-N
MW380.37 g/mol
LogP4.29
Rot. Bonds4

About 4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid

4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid (PubChem CID 68722428) has the molecular formula C19H19F3N2O3 and a molecular weight of 380.37 g/mol. Its IUPAC name is 4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid
PubChem CID68722428
Molecular FormulaC19H19F3N2O3
Molecular Weight380.37 g/mol
Exact Mass380.13
IUPAC Name4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(Cc2cccc(Oc3cccc(C(F)(F)F)c3)c2)CC1
InChIInChI=1S/C19H19F3N2O3/c20-19(21,22)15-4-2-6-17(12-15)27-16-5-1-3-14(11-16)13-23-7-9-24(10-8-23)18(25)26/h1-6,11-12H,7-10,13H2,(H,25,26)
InChIKeyKWHAUTPNQTWQLI-UHFFFAOYSA-N
XLogP4.29
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid
CID 67151233
4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide
CID 154014977
4-[[3-(3,5-difluorophenoxy)phenyl]methyl]piperazine-1-carboxylic acid
CID 142760368
4-[[3-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid
CID 142760380
4-[[3-(3,4-difluorophenoxy)phenyl]methyl]piperazine-1-carboxylic acid
CID 142760370
2,2,2-trifluoro-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19329601
4-[(3-phenylmethoxyphenyl)methyl]piperazine-1-carboxylic acid
CID 68724845
4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid
CID 67357875
[1-[(1-methyl-2H-pyridin-4-yl)methyl]piperidin-4-yl]-[4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazin-1-yl]methanone
CID 143495844
(3,5-dimethoxyphenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 4776915
2-phenoxy-1-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 2878469
1-benzyl-4-[(3-phenoxyphenyl)methyl]piperazine
CID 1376909

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid (CID 68722428) is 4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(Cc2cccc(Oc3cccc(C(F)(F)F)c3)c2)CC1.
What is the InChIKey of 4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid?
The InChIKey is KWHAUTPNQTWQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O3/c20-19(21,22)15-4-2-6-17(12-15)27-16-5-1-3-14(11-16)13-23-7-9-24(10-8-23)18(25)26/h1-6,11-12H,7-10,13H2,(H,25,26).
What are the key properties of 4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid?
4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid has a molecular weight of 380.37 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68722428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).