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

C26H30F6N2O4 — CID 10437488

IUPAC2-[2-[4-[(1S)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]piperazin-1-yl]ethoxy]acetic acid
SMILESC[C@H](OC[C@H](c1ccccc1)N1CCN(CCOCC(=O)O)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H30F6N2O4/c1-18(20-13-21(25(27,28)29)15-22(14-20)26(30,31)32)38-16-23(19-5-3-2-4-6-19)34-9-7-33(8-10-34)11-12-37-17-24(35)36/h2-6,13-15,18,23H,7-12,16-17H2,1H3,(H,35,36)/t18-,23+/m0/s1
InChIKeyVONJODYKTRPIQC-FDDCHVKYSA-N
MW548.52 g/mol
LogP5.26
Rot. Bonds11

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

2-[2-[4-[(1S)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]piperazin-1-yl]ethoxy]acetic acid (PubChem CID 10437488) has the molecular formula C26H30F6N2O4 and a molecular weight of 548.52 g/mol. Its IUPAC name is 2-[2-[4-[(1S)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]piperazin-1-yl]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[(1S)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]piperazin-1-yl]ethoxy]acetic acid
PubChem CID10437488
Molecular FormulaC26H30F6N2O4
Molecular Weight548.52 g/mol
Exact Mass548.21
IUPAC Name2-[2-[4-[(1S)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]piperazin-1-yl]ethoxy]acetic acid
SMILESC[C@H](OC[C@H](c1ccccc1)N1CCN(CCOCC(=O)O)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H30F6N2O4/c1-18(20-13-21(25(27,28)29)15-22(14-20)26(30,31)32)38-16-23(19-5-3-2-4-6-19)34-9-7-33(8-10-34)11-12-37-17-24(35)36/h2-6,13-15,18,23H,7-12,16-17H2,1H3,(H,35,36)/t18-,23+/m0/s1
InChIKeyVONJODYKTRPIQC-FDDCHVKYSA-N
XLogP5.26
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.52
LogP ≤ 55.26
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(1S)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]piperazin-1-yl]ethoxy]acetic acid?
The IUPAC name of 2-[2-[4-[(1S)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]piperazin-1-yl]ethoxy]acetic acid (CID 10437488) is 2-[2-[4-[(1S)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]piperazin-1-yl]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[4-[(1S)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]piperazin-1-yl]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[4-[(1S)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]piperazin-1-yl]ethoxy]acetic acid is C[C@H](OC[C@H](c1ccccc1)N1CCN(CCOCC(=O)O)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-[4-[(1S)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]piperazin-1-yl]ethoxy]acetic acid?
The InChIKey is VONJODYKTRPIQC-FDDCHVKYSA-N. The full InChI is InChI=1S/C26H30F6N2O4/c1-18(20-13-21(25(27,28)29)15-22(14-20)26(30,31)32)38-16-23(19-5-3-2-4-6-19)34-9-7-33(8-10-34)11-12-37-17-24(35)36/h2-6,13-15,18,23H,7-12,16-17H2,1H3,(H,35,36)/t18-,23+/m0/s1.
What are the key properties of 2-[2-[4-[(1S)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]piperazin-1-yl]ethoxy]acetic acid?
2-[2-[4-[(1S)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]piperazin-1-yl]ethoxy]acetic acid has a molecular weight of 548.52 g/mol, XLogP of 5.26, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(1S)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]piperazin-1-yl]ethoxy]acetic acid is sourced from PubChem (CID 10437488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).