2-[3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetic acid

C27H25ClF3NO4 — CID 58149096

IUPAC2-[3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetic acid
SMILESCCN(Cc1cc(C)ccc1-c1cc(CC(=O)O)cc(C(F)(F)F)c1)C(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C27H25ClF3NO4/c1-3-32(26(35)36-16-18-5-7-23(28)8-6-18)15-21-10-17(2)4-9-24(21)20-11-19(13-25(33)34)12-22(14-20)27(29,30)31/h4-12,14H,3,13,15-16H2,1-2H3,(H,33,34)
InChIKeyFJHZIHXBXBVFDT-UHFFFAOYSA-N
MW519.95 g/mol
LogP7.12
Rot. Bonds8

About 2-[3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetic acid

2-[3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetic acid (PubChem CID 58149096) has the molecular formula C27H25ClF3NO4 and a molecular weight of 519.95 g/mol. Its IUPAC name is 2-[3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetic acid
PubChem CID58149096
Molecular FormulaC27H25ClF3NO4
Molecular Weight519.95 g/mol
Exact Mass519.14
IUPAC Name2-[3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetic acid
SMILESCCN(Cc1cc(C)ccc1-c1cc(CC(=O)O)cc(C(F)(F)F)c1)C(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C27H25ClF3NO4/c1-3-32(26(35)36-16-18-5-7-23(28)8-6-18)15-21-10-17(2)4-9-24(21)20-11-19(13-25(33)34)12-22(14-20)27(29,30)31/h4-12,14H,3,13,15-16H2,1-2H3,(H,33,34)
InChIKeyFJHZIHXBXBVFDT-UHFFFAOYSA-N
XLogP7.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.95
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetic acid (CID 58149096) is 2-[3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetic acid is CCN(Cc1cc(C)ccc1-c1cc(CC(=O)O)cc(C(F)(F)F)c1)C(=O)OCc1ccc(Cl)cc1.
What is the InChIKey of 2-[3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is FJHZIHXBXBVFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3NO4/c1-3-32(26(35)36-16-18-5-7-23(28)8-6-18)15-21-10-17(2)4-9-24(21)20-11-19(13-25(33)34)12-22(14-20)27(29,30)31/h4-12,14H,3,13,15-16H2,1-2H3,(H,33,34).
What are the key properties of 2-[3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetic acid?
2-[3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 519.95 g/mol, XLogP of 7.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 58149096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).