2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]ethoxy]acetic acid

C25H28F6N2O4 — CID 10230370

IUPAC2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]ethoxy]acetic acid
SMILESO=C(O)COCCN1CCN(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1
InChIInChI=1S/C25H28F6N2O4/c26-24(27,28)20-12-18(13-21(14-20)25(29,30)31)15-37-16-22(19-4-2-1-3-5-19)33-8-6-32(7-9-33)10-11-36-17-23(34)35/h1-5,12-14,22H,6-11,15-17H2,(H,34,35)
InChIKeyZOXBUIMAXBOWFJ-UHFFFAOYSA-N
MW534.50 g/mol
LogP4.70
Rot. Bonds11

About 2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]ethoxy]acetic acid

2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]ethoxy]acetic acid (PubChem CID 10230370) has the molecular formula C25H28F6N2O4 and a molecular weight of 534.50 g/mol. Its IUPAC name is 2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]ethoxy]acetic acid
PubChem CID10230370
Molecular FormulaC25H28F6N2O4
Molecular Weight534.50 g/mol
Exact Mass534.20
IUPAC Name2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]ethoxy]acetic acid
SMILESO=C(O)COCCN1CCN(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1
InChIInChI=1S/C25H28F6N2O4/c26-24(27,28)20-12-18(13-21(14-20)25(29,30)31)15-37-16-22(19-4-2-1-3-5-19)33-8-6-32(7-9-33)10-11-36-17-23(34)35/h1-5,12-14,22H,6-11,15-17H2,(H,34,35)
InChIKeyZOXBUIMAXBOWFJ-UHFFFAOYSA-N
XLogP4.70
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.50
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Efletirizine
CID 66003
2-[4-[2-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetonitrile
CID 10140125
4-[1-Phenyl-2-[3,5-bis(trifluoromethyl)benzyloxy]ethyl]-1-piperazineacetic acid
CID 10141196
4-[1-Phenyl-2-[3,5-bis(trifluoromethyl)benzyloxy]ethyl]-1-piperazineacetic acid methyl ester
CID 10300825
5-{4-[2-(3,5-Bis-trifluoromethyl-benzyloxy)-1-phenyl-ethyl]-piperazin-1-yl}-pentanoic acid
CID 10302076
[(2S,3S)-2-(3,5-Bis-trifluoromethyl-benzyloxy)-3-phenyl-morpholin-4-yl]-acetic acid methyl ester
CID 10648288
[(2S,3S)-2-(3,5-Bis-trifluoromethyl-benzyloxy)-3-phenyl-morpholin-4-yl]-acetic acid
CID 10695397
4-[(S)-1-Phenyl-2-[3,5-bis(trifluoromethyl)benzyloxy]ethyl]-1-piperazineacetamide
CID 20811360
1-[1-Phenyl-2-[3,5-bis(trifluoromethyl)benzyloxy]ethyl]piperazine
CID 22353151
2-[4-[1-Phenyl-2-[3,5-bis(trifluoromethyl)benzyloxy]ethyl]piperazino]ethanol
CID 22353158
Ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazine-1-carboxylate
CID 44358413
2-[2-[4-[(1S)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]piperazin-1-yl]ethoxy]acetic acid
CID 10437488

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]ethoxy]acetic acid?
The IUPAC name of 2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]ethoxy]acetic acid (CID 10230370) is 2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]ethoxy]acetic acid is O=C(O)COCCN1CCN(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1.
What is the InChIKey of 2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]ethoxy]acetic acid?
The InChIKey is ZOXBUIMAXBOWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F6N2O4/c26-24(27,28)20-12-18(13-21(14-20)25(29,30)31)15-37-16-22(19-4-2-1-3-5-19)33-8-6-32(7-9-33)10-11-36-17-23(34)35/h1-5,12-14,22H,6-11,15-17H2,(H,34,35).
What are the key properties of 2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]ethoxy]acetic acid?
2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]ethoxy]acetic acid has a molecular weight of 534.50 g/mol, XLogP of 4.70, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]ethoxy]acetic acid is sourced from PubChem (CID 10230370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).