2-[5-[2-[[ethyl-[hydroxy(phenylmethoxy)methyl]amino]methyl]-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]acetic acid

C27H25F6NO4 — CID 163784607

IUPAC2-[5-[2-[[ethyl-[hydroxy(phenylmethoxy)methyl]amino]methyl]-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1ccc(C(F)(F)F)c(CC(=O)O)c1)C(O)OCc1ccccc1
InChIInChI=1S/C27H25F6NO4/c1-2-34(25(37)38-16-17-6-4-3-5-7-17)15-20-13-21(26(28,29)30)9-10-22(20)18-8-11-23(27(31,32)33)19(12-18)14-24(35)36/h3-13,25,37H,2,14-16H2,1H3,(H,35,36)
InChIKeyMRLLVPPGLPPMOM-UHFFFAOYSA-N
MW541.49 g/mol
LogP6.33
Rot. Bonds10

About 2-[5-[2-[[ethyl-[hydroxy(phenylmethoxy)methyl]amino]methyl]-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]acetic acid

2-[5-[2-[[ethyl-[hydroxy(phenylmethoxy)methyl]amino]methyl]-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]acetic acid (PubChem CID 163784607) has the molecular formula C27H25F6NO4 and a molecular weight of 541.49 g/mol. Its IUPAC name is 2-[5-[2-[[ethyl-[hydroxy(phenylmethoxy)methyl]amino]methyl]-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[[ethyl-[hydroxy(phenylmethoxy)methyl]amino]methyl]-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]acetic acid
PubChem CID163784607
Molecular FormulaC27H25F6NO4
Molecular Weight541.49 g/mol
Exact Mass541.17
IUPAC Name2-[5-[2-[[ethyl-[hydroxy(phenylmethoxy)methyl]amino]methyl]-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1ccc(C(F)(F)F)c(CC(=O)O)c1)C(O)OCc1ccccc1
InChIInChI=1S/C27H25F6NO4/c1-2-34(25(37)38-16-17-6-4-3-5-7-17)15-20-13-21(26(28,29)30)9-10-22(20)18-8-11-23(27(31,32)33)19(12-18)14-24(35)36/h3-13,25,37H,2,14-16H2,1H3,(H,35,36)
InChIKeyMRLLVPPGLPPMOM-UHFFFAOYSA-N
XLogP6.33
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.49
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[5-[2-[[ethyl-[hydroxy(phenylmethoxy)methyl]amino]methyl]-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]acetic acid 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 2-[5-[2-[[ethyl-[hydroxy(phenylmethoxy)methyl]amino]methyl]-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[5-[2-[[ethyl-[hydroxy(phenylmethoxy)methyl]amino]methyl]-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]acetic acid (CID 163784607) is 2-[5-[2-[[ethyl-[hydroxy(phenylmethoxy)methyl]amino]methyl]-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[5-[2-[[ethyl-[hydroxy(phenylmethoxy)methyl]amino]methyl]-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[5-[2-[[ethyl-[hydroxy(phenylmethoxy)methyl]amino]methyl]-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]acetic acid is CCN(Cc1cc(C(F)(F)F)ccc1-c1ccc(C(F)(F)F)c(CC(=O)O)c1)C(O)OCc1ccccc1.
What is the InChIKey of 2-[5-[2-[[ethyl-[hydroxy(phenylmethoxy)methyl]amino]methyl]-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is MRLLVPPGLPPMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F6NO4/c1-2-34(25(37)38-16-17-6-4-3-5-7-17)15-20-13-21(26(28,29)30)9-10-22(20)18-8-11-23(27(31,32)33)19(12-18)14-24(35)36/h3-13,25,37H,2,14-16H2,1H3,(H,35,36).
What are the key properties of 2-[5-[2-[[ethyl-[hydroxy(phenylmethoxy)methyl]amino]methyl]-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]acetic acid?
2-[5-[2-[[ethyl-[hydroxy(phenylmethoxy)methyl]amino]methyl]-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 541.49 g/mol, XLogP of 6.33, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[[ethyl-[hydroxy(phenylmethoxy)methyl]amino]methyl]-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 163784607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).