4-[[2-(4-carboxyphenoxy)ethyl-[2-[2-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]ethyl]amino]methyl]benzoic acid

C39H42F3N3O6 — CID 23546240

IUPAC4-[[2-(4-carboxyphenoxy)ethyl-[2-[2-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]ethyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(CCOc2ccc(C(=O)O)cc2)CCc2ccccc2OCCCN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C39H42F3N3O6/c40-39(41,42)33-12-14-34(15-13-33)45-23-21-43(22-24-45)19-3-26-51-36-5-2-1-4-30(36)18-20-44(28-29-6-8-31(9-7-29)37(46)47)25-27-50-35-16-10-32(11-17-35)38(48)49/h1-2,4-17H,3,18-28H2,(H,46,47)(H,48,49)
InChIKeyFCYHTLUDUFYCNZ-UHFFFAOYSA-N
MW705.77 g/mol
LogP6.82
Rot. Bonds17

About 4-[[2-(4-carboxyphenoxy)ethyl-[2-[2-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]ethyl]amino]methyl]benzoic acid

4-[[2-(4-carboxyphenoxy)ethyl-[2-[2-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]ethyl]amino]methyl]benzoic acid (PubChem CID 23546240) has the molecular formula C39H42F3N3O6 and a molecular weight of 705.77 g/mol. Its IUPAC name is 4-[[2-(4-carboxyphenoxy)ethyl-[2-[2-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]ethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(4-carboxyphenoxy)ethyl-[2-[2-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]ethyl]amino]methyl]benzoic acid
PubChem CID23546240
Molecular FormulaC39H42F3N3O6
Molecular Weight705.77 g/mol
Exact Mass705.30
IUPAC Name4-[[2-(4-carboxyphenoxy)ethyl-[2-[2-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]ethyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(CCOc2ccc(C(=O)O)cc2)CCc2ccccc2OCCCN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C39H42F3N3O6/c40-39(41,42)33-12-14-34(15-13-33)45-23-21-43(22-24-45)19-3-26-51-36-5-2-1-4-30(36)18-20-44(28-29-6-8-31(9-7-29)37(46)47)25-27-50-35-16-10-32(11-17-35)38(48)49/h1-2,4-17H,3,18-28H2,(H,46,47)(H,48,49)
InChIKeyFCYHTLUDUFYCNZ-UHFFFAOYSA-N
XLogP6.82
TPSA102.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.77
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(4-carboxyphenoxy)ethyl-[2-[2-[[4-(2-methoxyethoxy)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546243
4-[2-[2-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-7-oxoheptyl]benzoic acid
CID 142049428
4-[6-carboxy-2-[2-[2-[5-(4-phenylpiperazin-1-yl)pentoxy]phenyl]ethyl]hexyl]benzoic acid
CID 59210772
3-phenoxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 113078078
4-[[4-carboxybutyl-[2-[2-[difluoro-(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride
CID 69244469
N-[2-(2-methoxyphenyl)ethyl]-N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)benzamide
CID 42773961
1-(3-phenoxypropyl)-4-phenylpiperazine;hydrochloride
CID 53329616
4-[3-(2-phenoxyphenyl)propoxy]benzoic acid
CID 57156772
1-(2-methoxyphenyl)-1-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]propan-1-ol
CID 57169459
1-[3-(4-benzylphenoxy)propyl]-4-pyridin-4-ylpiperazine
CID 162666847
1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]ethanone
CID 39201900
[4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-morpholin-4-ylpropoxy)phenyl]methanone
CID 53231345

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-carboxyphenoxy)ethyl-[2-[2-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]ethyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[2-(4-carboxyphenoxy)ethyl-[2-[2-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]ethyl]amino]methyl]benzoic acid (CID 23546240) is 4-[[2-(4-carboxyphenoxy)ethyl-[2-[2-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]ethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-(4-carboxyphenoxy)ethyl-[2-[2-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]ethyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[2-(4-carboxyphenoxy)ethyl-[2-[2-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]ethyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CN(CCOc2ccc(C(=O)O)cc2)CCc2ccccc2OCCCN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of 4-[[2-(4-carboxyphenoxy)ethyl-[2-[2-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]ethyl]amino]methyl]benzoic acid?
The InChIKey is FCYHTLUDUFYCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42F3N3O6/c40-39(41,42)33-12-14-34(15-13-33)45-23-21-43(22-24-45)19-3-26-51-36-5-2-1-4-30(36)18-20-44(28-29-6-8-31(9-7-29)37(46)47)25-27-50-35-16-10-32(11-17-35)38(48)49/h1-2,4-17H,3,18-28H2,(H,46,47)(H,48,49).
What are the key properties of 4-[[2-(4-carboxyphenoxy)ethyl-[2-[2-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]ethyl]amino]methyl]benzoic acid?
4-[[2-(4-carboxyphenoxy)ethyl-[2-[2-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]ethyl]amino]methyl]benzoic acid has a molecular weight of 705.77 g/mol, XLogP of 6.82, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-carboxyphenoxy)ethyl-[2-[2-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 23546240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).