methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]acetate

C24H28F3NO4 — CID 134130997

IUPACmethyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]acetate
SMILESCCCC(C)COc1ccc([C@@H](NC(=O)Cc2ccccc2C(F)(F)F)C(=O)OC)cc1
InChIInChI=1S/C24H28F3NO4/c1-4-7-16(2)15-32-19-12-10-17(11-13-19)22(23(30)31-3)28-21(29)14-18-8-5-6-9-20(18)24(25,26)27/h5-6,8-13,16,22H,4,7,14-15H2,1-3H3,(H,28,29)/t16?,22-/m1/s1
InChIKeyAXIBIHVLNYVIEZ-VXNXSFHZSA-N
MW451.49 g/mol
LogP5.09
Rot. Bonds10

About methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]acetate

methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]acetate (PubChem CID 134130997) has the molecular formula C24H28F3NO4 and a molecular weight of 451.49 g/mol. Its IUPAC name is methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]acetate
PubChem CID134130997
Molecular FormulaC24H28F3NO4
Molecular Weight451.49 g/mol
Exact Mass451.20
IUPAC Namemethyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]acetate
SMILESCCCC(C)COc1ccc([C@@H](NC(=O)Cc2ccccc2C(F)(F)F)C(=O)OC)cc1
InChIInChI=1S/C24H28F3NO4/c1-4-7-16(2)15-32-19-12-10-17(11-13-19)22(23(30)31-3)28-21(29)14-18-8-5-6-9-20(18)24(25,26)27/h5-6,8-13,16,22H,4,7,14-15H2,1-3H3,(H,28,29)/t16?,22-/m1/s1
InChIKeyAXIBIHVLNYVIEZ-VXNXSFHZSA-N
XLogP5.09
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.49
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]acetate?
The IUPAC name of methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]acetate (CID 134130997) is methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]acetate.
What is the SMILES notation for methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]acetate?
The canonical SMILES for methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]acetate is CCCC(C)COc1ccc([C@@H](NC(=O)Cc2ccccc2C(F)(F)F)C(=O)OC)cc1.
What is the InChIKey of methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]acetate?
The InChIKey is AXIBIHVLNYVIEZ-VXNXSFHZSA-N. The full InChI is InChI=1S/C24H28F3NO4/c1-4-7-16(2)15-32-19-12-10-17(11-13-19)22(23(30)31-3)28-21(29)14-18-8-5-6-9-20(18)24(25,26)27/h5-6,8-13,16,22H,4,7,14-15H2,1-3H3,(H,28,29)/t16?,22-/m1/s1.
What are the key properties of methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]acetate?
methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]acetate has a molecular weight of 451.49 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]acetate is sourced from PubChem (CID 134130997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).