3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid

C23H26F3NO5 — CID 22493968

IUPAC3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid
SMILESCOc1ccc(CC(OC(C)(C)C)C(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H26F3NO5/c1-22(2,3)32-19(21(29)30)12-15-7-10-18(31-4)17(11-15)20(28)27-13-14-5-8-16(9-6-14)23(24,25)26/h5-11,19H,12-13H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyJJCLHMORHMHOBK-UHFFFAOYSA-N
MW453.46 g/mol
LogP4.45
Rot. Bonds8

About 3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid

3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid (PubChem CID 22493968) has the molecular formula C23H26F3NO5 and a molecular weight of 453.46 g/mol. Its IUPAC name is 3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid.

Molecular Properties

Compound Name3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid
PubChem CID22493968
Molecular FormulaC23H26F3NO5
Molecular Weight453.46 g/mol
Exact Mass453.18
IUPAC Name3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid
SMILESCOc1ccc(CC(OC(C)(C)C)C(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H26F3NO5/c1-22(2,3)32-19(21(29)30)12-15-7-10-18(31-4)17(11-15)20(28)27-13-14-5-8-16(9-6-14)23(24,25)26/h5-11,19H,12-13H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyJJCLHMORHMHOBK-UHFFFAOYSA-N
XLogP4.45
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid?
The IUPAC name of 3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid (CID 22493968) is 3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid.
What is the SMILES notation for 3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid?
The canonical SMILES for 3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid is COc1ccc(CC(OC(C)(C)C)C(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid?
The InChIKey is JJCLHMORHMHOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO5/c1-22(2,3)32-19(21(29)30)12-15-7-10-18(31-4)17(11-15)20(28)27-13-14-5-8-16(9-6-14)23(24,25)26/h5-11,19H,12-13H2,1-4H3,(H,27,28)(H,29,30).
What are the key properties of 3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid?
3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid has a molecular weight of 453.46 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid is sourced from PubChem (CID 22493968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).