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

C23H24F6N2O3 — CID 10141196

IUPAC2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1
InChIInChI=1S/C23H24F6N2O3/c24-22(25,26)18-10-16(11-19(12-18)23(27,28)29)14-34-15-20(17-4-2-1-3-5-17)31-8-6-30(7-9-31)13-21(32)33/h1-5,10-12,20H,6-9,13-15H2,(H,32,33)
InChIKeyKHANBRBFKNNRSS-UHFFFAOYSA-N
MW490.44 g/mol
LogP4.68
Rot. Bonds8

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

2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetic acid (PubChem CID 10141196) has the molecular formula C23H24F6N2O3 and a molecular weight of 490.44 g/mol. Its IUPAC name is 2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetic acid
PubChem CID10141196
Molecular FormulaC23H24F6N2O3
Molecular Weight490.44 g/mol
Exact Mass490.17
IUPAC Name2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1
InChIInChI=1S/C23H24F6N2O3/c24-22(25,26)18-10-16(11-19(12-18)23(27,28)29)14-34-15-20(17-4-2-1-3-5-17)31-8-6-30(7-9-31)13-21(32)33/h1-5,10-12,20H,6-9,13-15H2,(H,32,33)
InChIKeyKHANBRBFKNNRSS-UHFFFAOYSA-N
XLogP4.68
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.44
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(3,5-Bis-trifluoromethyl-benzyloxy)-2-phenyl-piperidin-1-yl]-acetamide
CID 9890435
N-benzyl-2-[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]-N-methylacetamide
CID 44346438
1-[2-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-1-(2-methylphenyl)ethyl]piperazine
CID 44358516
2-[4-[2-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetonitrile
CID 10140125
[2-[4-[1-Phenyl-2-[3,5-bis(trifluoromethyl)benzyloxy]ethyl]piperazino]ethoxy]acetic acid
CID 10230370
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetic acid (CID 10141196) is 2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1.
What is the InChIKey of 2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetic acid?
The InChIKey is KHANBRBFKNNRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F6N2O3/c24-22(25,26)18-10-16(11-19(12-18)23(27,28)29)14-34-15-20(17-4-2-1-3-5-17)31-8-6-30(7-9-31)13-21(32)33/h1-5,10-12,20H,6-9,13-15H2,(H,32,33).
What are the key properties of 2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetic acid?
2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetic acid has a molecular weight of 490.44 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 10141196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).