2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-thiophen-3-ylpropyl)amino]propoxy]phenyl]acetic acid

C26H27ClF3NO3S — CID 59701468

IUPAC2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-thiophen-3-ylpropyl)amino]propoxy]phenyl]acetic acid
SMILESCC(CN(CCCOc1cccc(CC(=O)O)c1)Cc1cccc(C(F)(F)F)c1Cl)c1ccsc1
InChIInChI=1S/C26H27ClF3NO3S/c1-18(21-9-12-35-17-21)15-31(16-20-6-3-8-23(25(20)27)26(28,29)30)10-4-11-34-22-7-2-5-19(13-22)14-24(32)33/h2-3,5-9,12-13,17-18H,4,10-11,14-16H2,1H3,(H,32,33)
InChIKeyAWYGWPIDTPHADS-UHFFFAOYSA-N
MW526.02 g/mol
LogP7.12
Rot. Bonds12

About 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-thiophen-3-ylpropyl)amino]propoxy]phenyl]acetic acid

2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-thiophen-3-ylpropyl)amino]propoxy]phenyl]acetic acid (PubChem CID 59701468) has the molecular formula C26H27ClF3NO3S and a molecular weight of 526.02 g/mol. Its IUPAC name is 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-thiophen-3-ylpropyl)amino]propoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-thiophen-3-ylpropyl)amino]propoxy]phenyl]acetic acid
PubChem CID59701468
Molecular FormulaC26H27ClF3NO3S
Molecular Weight526.02 g/mol
Exact Mass525.14
IUPAC Name2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-thiophen-3-ylpropyl)amino]propoxy]phenyl]acetic acid
SMILESCC(CN(CCCOc1cccc(CC(=O)O)c1)Cc1cccc(C(F)(F)F)c1Cl)c1ccsc1
InChIInChI=1S/C26H27ClF3NO3S/c1-18(21-9-12-35-17-21)15-31(16-20-6-3-8-23(25(20)27)26(28,29)30)10-4-11-34-22-7-2-5-19(13-22)14-24(32)33/h2-3,5-9,12-13,17-18H,4,10-11,14-16H2,1H3,(H,32,33)
InChIKeyAWYGWPIDTPHADS-UHFFFAOYSA-N
XLogP7.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.02
LogP ≤ 57.12
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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Related Compounds

2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]phenyl]acetic acid;2-methylpropane
CID 142814704
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]phenyl]acetic acid;propane
CID 142814648
2-[3-[3-[2-(3-chlorophenyl)propyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid
CID 59701421
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[(2S)-2-thiophen-2-ylpropyl]amino]propoxy]phenyl]acetic acid;hydrochloride
CID 160878471
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-pyridin-2-ylpropyl)amino]propoxy]phenyl]acetic acid;hydrochloride
CID 69253238
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[(2R)-2-phenoxy-2-phenylethyl]amino]propoxy]phenyl]acetic acid;hydrochloride
CID 158702690
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[(2S)-2-phenylpropyl]amino]propoxy]phenyl]-N-ethylacetamide;hydrochloride
CID 10257699
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(2H-thiopyran-6-yl)propyl]amino]propoxy]phenyl]acetic acid
CID 142814669
2-[3-[3-[(2-acetyloxy-2-phenylethyl)-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid;hydrochloride
CID 69252350
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]phenyl]ethanol
CID 69253878
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(4-ethoxy-3-methyl-4-oxo-2,3-diphenylbutyl)amino]propoxy]phenyl]acetic acid
CID 162595396
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-ethylacetamide
CID 10372017

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-thiophen-3-ylpropyl)amino]propoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-thiophen-3-ylpropyl)amino]propoxy]phenyl]acetic acid (CID 59701468) is 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-thiophen-3-ylpropyl)amino]propoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-thiophen-3-ylpropyl)amino]propoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-thiophen-3-ylpropyl)amino]propoxy]phenyl]acetic acid is CC(CN(CCCOc1cccc(CC(=O)O)c1)Cc1cccc(C(F)(F)F)c1Cl)c1ccsc1.
What is the InChIKey of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-thiophen-3-ylpropyl)amino]propoxy]phenyl]acetic acid?
The InChIKey is AWYGWPIDTPHADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3NO3S/c1-18(21-9-12-35-17-21)15-31(16-20-6-3-8-23(25(20)27)26(28,29)30)10-4-11-34-22-7-2-5-19(13-22)14-24(32)33/h2-3,5-9,12-13,17-18H,4,10-11,14-16H2,1H3,(H,32,33).
What are the key properties of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-thiophen-3-ylpropyl)amino]propoxy]phenyl]acetic acid?
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-thiophen-3-ylpropyl)amino]propoxy]phenyl]acetic acid has a molecular weight of 526.02 g/mol, XLogP of 7.12, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-thiophen-3-ylpropyl)amino]propoxy]phenyl]acetic acid is sourced from PubChem (CID 59701468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).