2-[4-[[N-(2-cyclopropylethyl)-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetic acid

C28H28F3NO3 — CID 18448360

IUPAC2-[4-[[N-(2-cyclopropylethyl)-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(CN(CCC2CC2)c2cccc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O
InChIInChI=1S/C28H28F3NO3/c1-19-15-21(7-12-26(19)35-18-27(33)34)17-32(14-13-20-5-6-20)25-4-2-3-23(16-25)22-8-10-24(11-9-22)28(29,30)31/h2-4,7-12,15-16,20H,5-6,13-14,17-18H2,1H3,(H,33,34)
InChIKeyLNIZHEWUDRFHHK-UHFFFAOYSA-N
MW483.53 g/mol
LogP6.95
Rot. Bonds10

About 2-[4-[[N-(2-cyclopropylethyl)-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetic acid

2-[4-[[N-(2-cyclopropylethyl)-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetic acid (PubChem CID 18448360) has the molecular formula C28H28F3NO3 and a molecular weight of 483.53 g/mol. Its IUPAC name is 2-[4-[[N-(2-cyclopropylethyl)-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[N-(2-cyclopropylethyl)-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetic acid
PubChem CID18448360
Molecular FormulaC28H28F3NO3
Molecular Weight483.53 g/mol
Exact Mass483.20
IUPAC Name2-[4-[[N-(2-cyclopropylethyl)-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(CN(CCC2CC2)c2cccc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O
InChIInChI=1S/C28H28F3NO3/c1-19-15-21(7-12-26(19)35-18-27(33)34)17-32(14-13-20-5-6-20)25-4-2-3-23(16-25)22-8-10-24(11-9-22)28(29,30)31/h2-4,7-12,15-16,20H,5-6,13-14,17-18H2,1H3,(H,33,34)
InChIKeyLNIZHEWUDRFHHK-UHFFFAOYSA-N
XLogP6.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.53
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[N-(2-cyclopropylethyl)-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[N-(2-cyclopropylethyl)-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetic acid (CID 18448360) is 2-[4-[[N-(2-cyclopropylethyl)-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[N-(2-cyclopropylethyl)-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[N-(2-cyclopropylethyl)-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetic acid is Cc1cc(CN(CCC2CC2)c2cccc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[[N-(2-cyclopropylethyl)-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetic acid?
The InChIKey is LNIZHEWUDRFHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO3/c1-19-15-21(7-12-26(19)35-18-27(33)34)17-32(14-13-20-5-6-20)25-4-2-3-23(16-25)22-8-10-24(11-9-22)28(29,30)31/h2-4,7-12,15-16,20H,5-6,13-14,17-18H2,1H3,(H,33,34).
What are the key properties of 2-[4-[[N-(2-cyclopropylethyl)-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetic acid?
2-[4-[[N-(2-cyclopropylethyl)-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetic acid has a molecular weight of 483.53 g/mol, XLogP of 6.95, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[N-(2-cyclopropylethyl)-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 18448360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).