2-[[4-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-fluorophenyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoic acid

C28H27ClF4N2O3 — CID 67536834

IUPAC2-[[4-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-fluorophenyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoic acid
SMILESCCC(Nc1ccc(F)c(-c2ccc(C(=O)N(C)C(C)C(=O)O)c(C(F)(F)F)c2)c1)c1ccc(Cl)c(C)c1
InChIInChI=1S/C28H27ClF4N2O3/c1-5-25(18-7-10-23(29)15(2)12-18)34-19-8-11-24(30)21(14-19)17-6-9-20(22(13-17)28(31,32)33)26(36)35(4)16(3)27(37)38/h6-14,16,25,34H,5H2,1-4H3,(H,37,38)
InChIKeyXNXGFWITSBYHDX-UHFFFAOYSA-N
MW550.98 g/mol
LogP7.58
Rot. Bonds8

About 2-[[4-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-fluorophenyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoic acid

2-[[4-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-fluorophenyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoic acid (PubChem CID 67536834) has the molecular formula C28H27ClF4N2O3 and a molecular weight of 550.98 g/mol. Its IUPAC name is 2-[[4-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-fluorophenyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[4-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-fluorophenyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoic acid
PubChem CID67536834
Molecular FormulaC28H27ClF4N2O3
Molecular Weight550.98 g/mol
Exact Mass550.16
IUPAC Name2-[[4-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-fluorophenyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoic acid
SMILESCCC(Nc1ccc(F)c(-c2ccc(C(=O)N(C)C(C)C(=O)O)c(C(F)(F)F)c2)c1)c1ccc(Cl)c(C)c1
InChIInChI=1S/C28H27ClF4N2O3/c1-5-25(18-7-10-23(29)15(2)12-18)34-19-8-11-24(30)21(14-19)17-6-9-20(22(13-17)28(31,32)33)26(36)35(4)16(3)27(37)38/h6-14,16,25,34H,5H2,1-4H3,(H,37,38)
InChIKeyXNXGFWITSBYHDX-UHFFFAOYSA-N
XLogP7.58
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.98
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-fluorophenyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[4-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-fluorophenyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoic acid (CID 67536834) is 2-[[4-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-fluorophenyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[4-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-fluorophenyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[4-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-fluorophenyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoic acid is CCC(Nc1ccc(F)c(-c2ccc(C(=O)N(C)C(C)C(=O)O)c(C(F)(F)F)c2)c1)c1ccc(Cl)c(C)c1.
What is the InChIKey of 2-[[4-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-fluorophenyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoic acid?
The InChIKey is XNXGFWITSBYHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF4N2O3/c1-5-25(18-7-10-23(29)15(2)12-18)34-19-8-11-24(30)21(14-19)17-6-9-20(22(13-17)28(31,32)33)26(36)35(4)16(3)27(37)38/h6-14,16,25,34H,5H2,1-4H3,(H,37,38).
What are the key properties of 2-[[4-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-fluorophenyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoic acid?
2-[[4-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-fluorophenyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoic acid has a molecular weight of 550.98 g/mol, XLogP of 7.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-fluorophenyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 67536834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).