3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-(2-methylpropoxy)propanoic acid

C23H26F3NO5 — CID 22494157

IUPAC3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-(2-methylpropoxy)propanoic acid
SMILESCOc1ccc(CC(OCC(C)C)C(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H26F3NO5/c1-14(2)13-32-20(22(29)30)11-16-6-9-19(31-3)18(10-16)21(28)27-12-15-4-7-17(8-5-15)23(24,25)26/h4-10,14,20H,11-13H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyMFFZEIBJBUCSQR-UHFFFAOYSA-N
MW453.46 g/mol
LogP4.31
Rot. Bonds10

About 3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-(2-methylpropoxy)propanoic acid

3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-(2-methylpropoxy)propanoic acid (PubChem CID 22494157) 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-methylpropoxy)propanoic acid.

Molecular Properties

Compound Name3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-(2-methylpropoxy)propanoic acid
PubChem CID22494157
Molecular FormulaC23H26F3NO5
Molecular Weight453.46 g/mol
Exact Mass453.18
IUPAC Name3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-(2-methylpropoxy)propanoic acid
SMILESCOc1ccc(CC(OCC(C)C)C(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H26F3NO5/c1-14(2)13-32-20(22(29)30)11-16-6-9-19(31-3)18(10-16)21(28)27-12-15-4-7-17(8-5-15)23(24,25)26/h4-10,14,20H,11-13H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyMFFZEIBJBUCSQR-UHFFFAOYSA-N
XLogP4.31
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 54.31
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-methylpropoxy)propanoic acid?
The IUPAC name of 3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-(2-methylpropoxy)propanoic acid (CID 22494157) is 3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-(2-methylpropoxy)propanoic acid.
What is the SMILES notation for 3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-(2-methylpropoxy)propanoic acid?
The canonical SMILES for 3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-(2-methylpropoxy)propanoic acid is COc1ccc(CC(OCC(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-methylpropoxy)propanoic acid?
The InChIKey is MFFZEIBJBUCSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO5/c1-14(2)13-32-20(22(29)30)11-16-6-9-19(31-3)18(10-16)21(28)27-12-15-4-7-17(8-5-15)23(24,25)26/h4-10,14,20H,11-13H2,1-3H3,(H,27,28)(H,29,30).
What are the key properties of 3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-(2-methylpropoxy)propanoic acid?
3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-(2-methylpropoxy)propanoic acid has a molecular weight of 453.46 g/mol, XLogP of 4.31, 10 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-methylpropoxy)propanoic acid is sourced from PubChem (CID 22494157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).