3-[2-methyl-4-[3-[2-phenylethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]phenyl]propanoic acid

C34H32F3NO4 — CID 58853540

IUPAC3-[2-methyl-4-[3-[2-phenylethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]phenyl]propanoic acid
SMILESCc1cc(Oc2cccc(C(=O)N(CCc3ccccc3)CCc3ccc(C(F)(F)F)cc3)c2)ccc1CCC(=O)O
InChIInChI=1S/C34H32F3NO4/c1-24-22-31(16-12-27(24)13-17-32(39)40)42-30-9-5-8-28(23-30)33(41)38(20-18-25-6-3-2-4-7-25)21-19-26-10-14-29(15-11-26)34(35,36)37/h2-12,14-16,22-23H,13,17-21H2,1H3,(H,39,40)
InChIKeyMBQYSUOBQIPYSI-UHFFFAOYSA-N
MW575.63 g/mol
LogP7.75
Rot. Bonds12

About 3-[2-methyl-4-[3-[2-phenylethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]phenyl]propanoic acid

3-[2-methyl-4-[3-[2-phenylethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]phenyl]propanoic acid (PubChem CID 58853540) has the molecular formula C34H32F3NO4 and a molecular weight of 575.63 g/mol. Its IUPAC name is 3-[2-methyl-4-[3-[2-phenylethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-4-[3-[2-phenylethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]phenyl]propanoic acid
PubChem CID58853540
Molecular FormulaC34H32F3NO4
Molecular Weight575.63 g/mol
Exact Mass575.23
IUPAC Name3-[2-methyl-4-[3-[2-phenylethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]phenyl]propanoic acid
SMILESCc1cc(Oc2cccc(C(=O)N(CCc3ccccc3)CCc3ccc(C(F)(F)F)cc3)c2)ccc1CCC(=O)O
InChIInChI=1S/C34H32F3NO4/c1-24-22-31(16-12-27(24)13-17-32(39)40)42-30-9-5-8-28(23-30)33(41)38(20-18-25-6-3-2-4-7-25)21-19-26-10-14-29(15-11-26)34(35,36)37/h2-12,14-16,22-23H,13,17-21H2,1H3,(H,39,40)
InChIKeyMBQYSUOBQIPYSI-UHFFFAOYSA-N
XLogP7.75
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.63
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[3-[2-phenylethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-methyl-4-[3-[2-phenylethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]phenyl]propanoic acid (CID 58853540) is 3-[2-methyl-4-[3-[2-phenylethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-methyl-4-[3-[2-phenylethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-methyl-4-[3-[2-phenylethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]phenyl]propanoic acid is Cc1cc(Oc2cccc(C(=O)N(CCc3ccccc3)CCc3ccc(C(F)(F)F)cc3)c2)ccc1CCC(=O)O.
What is the InChIKey of 3-[2-methyl-4-[3-[2-phenylethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]phenyl]propanoic acid?
The InChIKey is MBQYSUOBQIPYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3NO4/c1-24-22-31(16-12-27(24)13-17-32(39)40)42-30-9-5-8-28(23-30)33(41)38(20-18-25-6-3-2-4-7-25)21-19-26-10-14-29(15-11-26)34(35,36)37/h2-12,14-16,22-23H,13,17-21H2,1H3,(H,39,40).
What are the key properties of 3-[2-methyl-4-[3-[2-phenylethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]phenyl]propanoic acid?
3-[2-methyl-4-[3-[2-phenylethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]phenyl]propanoic acid has a molecular weight of 575.63 g/mol, XLogP of 7.75, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-[3-[2-phenylethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 58853540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).