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

C19H18ClF3N2O3 — CID 142760380

IUPAC4-[[3-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(Cc2cccc(Oc3ccc(Cl)c(C(F)(F)F)c3)c2)CC1
InChIInChI=1S/C19H18ClF3N2O3/c20-17-5-4-15(11-16(17)19(21,22)23)28-14-3-1-2-13(10-14)12-24-6-8-25(9-7-24)18(26)27/h1-5,10-11H,6-9,12H2,(H,26,27)
InChIKeyRVZGXAMVNZODTH-UHFFFAOYSA-N
MW414.81 g/mol
LogP4.95
Rot. Bonds4

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

4-[[3-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid (PubChem CID 142760380) has the molecular formula C19H18ClF3N2O3 and a molecular weight of 414.81 g/mol. Its IUPAC name is 4-[[3-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid
PubChem CID142760380
Molecular FormulaC19H18ClF3N2O3
Molecular Weight414.81 g/mol
Exact Mass414.10
IUPAC Name4-[[3-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(Cc2cccc(Oc3ccc(Cl)c(C(F)(F)F)c3)c2)CC1
InChIInChI=1S/C19H18ClF3N2O3/c20-17-5-4-15(11-16(17)19(21,22)23)28-14-3-1-2-13(10-14)12-24-6-8-25(9-7-24)18(26)27/h1-5,10-11H,6-9,12H2,(H,26,27)
InChIKeyRVZGXAMVNZODTH-UHFFFAOYSA-N
XLogP4.95
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.81
LogP ≤ 54.95
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-carboxylic acid
CID 68722428
4-[[3-(3,4-difluorophenoxy)phenyl]methyl]piperazine-1-carboxylic acid
CID 142760370
4-[[3-(3,5-difluorophenoxy)phenyl]methyl]piperazine-1-carboxylic acid
CID 142760368
4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide
CID 154014977
9-[[3-(4-chlorophenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
CID 67535423
1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]-2-phenylethanone
CID 59140034
4-[(3-phenylmethoxyphenyl)methyl]piperazine-1-carboxylic acid
CID 68724845
1-benzyl-4-[(3-phenoxyphenyl)methyl]piperazine
CID 1376909
N-(1,2-benzoxazol-3-yl)-4-[[3-[3-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 87623712
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid
CID 67359778
2-phenoxy-1-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 2878469

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[[3-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid (CID 142760380) is 4-[[3-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[3-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[3-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(Cc2cccc(Oc3ccc(Cl)c(C(F)(F)F)c3)c2)CC1.
What is the InChIKey of 4-[[3-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid?
The InChIKey is RVZGXAMVNZODTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O3/c20-17-5-4-15(11-16(17)19(21,22)23)28-14-3-1-2-13(10-14)12-24-6-8-25(9-7-24)18(26)27/h1-5,10-11H,6-9,12H2,(H,26,27).
What are the key properties of 4-[[3-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid?
4-[[3-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid has a molecular weight of 414.81 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 142760380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).