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

C24H26F6N2O3 — CID 10300825

IUPACmethyl 2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1
InChIInChI=1S/C24H26F6N2O3/c1-34-22(33)14-31-7-9-32(10-8-31)21(18-5-3-2-4-6-18)16-35-15-17-11-19(23(25,26)27)13-20(12-17)24(28,29)30/h2-6,11-13,21H,7-10,14-16H2,1H3
InChIKeyKYBTWYULZRXBGL-UHFFFAOYSA-N
MW504.47 g/mol
LogP4.77
Rot. Bonds8

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

methyl 2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetate (PubChem CID 10300825) has the molecular formula C24H26F6N2O3 and a molecular weight of 504.47 g/mol. Its IUPAC name is methyl 2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetate
PubChem CID10300825
Molecular FormulaC24H26F6N2O3
Molecular Weight504.47 g/mol
Exact Mass504.18
IUPAC Namemethyl 2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1
InChIInChI=1S/C24H26F6N2O3/c1-34-22(33)14-31-7-9-32(10-8-31)21(18-5-3-2-4-6-18)16-35-15-17-11-19(23(25,26)27)13-20(12-17)24(28,29)30/h2-6,11-13,21H,7-10,14-16H2,1H3
InChIKeyKYBTWYULZRXBGL-UHFFFAOYSA-N
XLogP4.77
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.47
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
4-[1-Phenyl-2-[3,5-bis(trifluoromethyl)benzyloxy]ethyl]-1-piperazineacetic acid
CID 10141196
[2-[4-[1-Phenyl-2-[3,5-bis(trifluoromethyl)benzyloxy]ethyl]piperazino]ethoxy]acetic acid
CID 10230370
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 methyl 2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetate (CID 10300825) is methyl 2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetate is COC(=O)CN1CCN(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1.
What is the InChIKey of methyl 2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetate?
The InChIKey is KYBTWYULZRXBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F6N2O3/c1-34-22(33)14-31-7-9-32(10-8-31)21(18-5-3-2-4-6-18)16-35-15-17-11-19(23(25,26)27)13-20(12-17)24(28,29)30/h2-6,11-13,21H,7-10,14-16H2,1H3.
What are the key properties of methyl 2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetate?
methyl 2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetate has a molecular weight of 504.47 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetate is sourced from PubChem (CID 10300825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).