3-[4-[2-[5,5-difluorohexyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C27H33F5N2O6 — CID 22231423

IUPAC3-[4-[2-[5,5-difluorohexyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCCC(C)(F)F)C(=O)Nc2ccccc2OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C27H33F5N2O6/c1-3-38-23(24(35)36)18-19-10-12-20(13-11-19)39-17-16-34(15-7-6-14-26(2,28)29)25(37)33-21-8-4-5-9-22(21)40-27(30,31)32/h4-5,8-13,23H,3,6-7,14-18H2,1-2H3,(H,33,37)(H,35,36)
InChIKeyPKLVWRUYZOEYHH-UHFFFAOYSA-N
MW576.56 g/mol
LogP6.36
Rot. Bonds16

About 3-[4-[2-[5,5-difluorohexyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[5,5-difluorohexyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22231423) has the molecular formula C27H33F5N2O6 and a molecular weight of 576.56 g/mol. Its IUPAC name is 3-[4-[2-[5,5-difluorohexyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[5,5-difluorohexyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22231423
Molecular FormulaC27H33F5N2O6
Molecular Weight576.56 g/mol
Exact Mass576.23
IUPAC Name3-[4-[2-[5,5-difluorohexyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCCC(C)(F)F)C(=O)Nc2ccccc2OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C27H33F5N2O6/c1-3-38-23(24(35)36)18-19-10-12-20(13-11-19)39-17-16-34(15-7-6-14-26(2,28)29)25(37)33-21-8-4-5-9-22(21)40-27(30,31)32/h4-5,8-13,23H,3,6-7,14-18H2,1-2H3,(H,33,37)(H,35,36)
InChIKeyPKLVWRUYZOEYHH-UHFFFAOYSA-N
XLogP6.36
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.56
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-3-[4-[2-[octyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid
CID 22234592
2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-(5,5,6,6,6-pentafluorohexyl)amino]ethoxy]phenyl]propanoic acid
CID 22232621
2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]propanoic acid
CID 22231688
3-[4-[2-[5,5-difluorohexyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231233
3-[4-[2-[(2-chlorophenyl)carbamoyl-(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234067
2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-octylamino]ethoxy]phenyl]propanoic acid
CID 22232444
2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(5,5,6,6,7,7,7-heptafluoroheptyl)amino]ethoxy]phenyl]propanoic acid
CID 22232614
3-[4-[2-[(4-bromophenyl)carbamoyl-(6,6-difluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229764
2-ethoxy-3-[4-[2-[3-phenoxypropyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid
CID 22229480
3-[4-[2-[5,5-difluorohexyl(phenoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233836
2-ethoxy-3-[4-[2-[6,6,6-trifluorohexyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid
CID 22232404
2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]propanoic acid
CID 22232626

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[5,5-difluorohexyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[5,5-difluorohexyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22231423) is 3-[4-[2-[5,5-difluorohexyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[5,5-difluorohexyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[5,5-difluorohexyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCCC(C)(F)F)C(=O)Nc2ccccc2OC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-[5,5-difluorohexyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is PKLVWRUYZOEYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F5N2O6/c1-3-38-23(24(35)36)18-19-10-12-20(13-11-19)39-17-16-34(15-7-6-14-26(2,28)29)25(37)33-21-8-4-5-9-22(21)40-27(30,31)32/h4-5,8-13,23H,3,6-7,14-18H2,1-2H3,(H,33,37)(H,35,36).
What are the key properties of 3-[4-[2-[5,5-difluorohexyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[5,5-difluorohexyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 576.56 g/mol, XLogP of 6.36, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[5,5-difluorohexyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22231423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).