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

C26H30F6N2O3 — CID 10302076

IUPAC5-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]pentanoic acid
SMILESO=C(O)CCCCN1CCN(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1
InChIInChI=1S/C26H30F6N2O3/c27-25(28,29)21-14-19(15-22(16-21)26(30,31)32)17-37-18-23(20-6-2-1-3-7-20)34-12-10-33(11-13-34)9-5-4-8-24(35)36/h1-3,6-7,14-16,23H,4-5,8-13,17-18H2,(H,35,36)
InChIKeySVVJEDRBKOBRPP-UHFFFAOYSA-N
MW532.53 g/mol
LogP5.85
Rot. Bonds11

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

5-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]pentanoic acid (PubChem CID 10302076) has the molecular formula C26H30F6N2O3 and a molecular weight of 532.53 g/mol. Its IUPAC name is 5-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]pentanoic acid
PubChem CID10302076
Molecular FormulaC26H30F6N2O3
Molecular Weight532.53 g/mol
Exact Mass532.22
IUPAC Name5-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]pentanoic acid
SMILESO=C(O)CCCCN1CCN(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1
InChIInChI=1S/C26H30F6N2O3/c27-25(28,29)21-14-19(15-22(16-21)26(30,31)32)17-37-18-23(20-6-2-1-3-7-20)34-12-10-33(11-13-34)9-5-4-8-24(35)36/h1-3,6-7,14-16,23H,4-5,8-13,17-18H2,(H,35,36)
InChIKeySVVJEDRBKOBRPP-UHFFFAOYSA-N
XLogP5.85
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.53
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]pentanoic acid?
The IUPAC name of 5-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]pentanoic acid (CID 10302076) is 5-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]pentanoic acid.
What is the SMILES notation for 5-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]pentanoic acid?
The canonical SMILES for 5-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]pentanoic acid is O=C(O)CCCCN1CCN(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1.
What is the InChIKey of 5-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]pentanoic acid?
The InChIKey is SVVJEDRBKOBRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F6N2O3/c27-25(28,29)21-14-19(15-22(16-21)26(30,31)32)17-37-18-23(20-6-2-1-3-7-20)34-12-10-33(11-13-34)9-5-4-8-24(35)36/h1-3,6-7,14-16,23H,4-5,8-13,17-18H2,(H,35,36).
What are the key properties of 5-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]pentanoic acid?
5-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]pentanoic acid has a molecular weight of 532.53 g/mol, XLogP of 5.85, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]pentanoic acid is sourced from PubChem (CID 10302076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).