2-[3-[2-[(cyclopropylamino)methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid

C20H20F3NO3 — CID 54673387

IUPAC2-[3-[2-[(cyclopropylamino)methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CNC1CC1
InChIInChI=1S/C20H20F3NO3/c1-27-18-7-2-12(9-19(25)26)8-17(18)16-6-3-14(20(21,22)23)10-13(16)11-24-15-4-5-15/h2-3,6-8,10,15,24H,4-5,9,11H2,1H3,(H,25,26)
InChIKeyQBYHFPVZTWUUAI-UHFFFAOYSA-N
MW379.38 g/mol
LogP4.26
Rot. Bonds7

About 2-[3-[2-[(cyclopropylamino)methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid

2-[3-[2-[(cyclopropylamino)methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid (PubChem CID 54673387) has the molecular formula C20H20F3NO3 and a molecular weight of 379.38 g/mol. Its IUPAC name is 2-[3-[2-[(cyclopropylamino)methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[(cyclopropylamino)methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
PubChem CID54673387
Molecular FormulaC20H20F3NO3
Molecular Weight379.38 g/mol
Exact Mass379.14
IUPAC Name2-[3-[2-[(cyclopropylamino)methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CNC1CC1
InChIInChI=1S/C20H20F3NO3/c1-27-18-7-2-12(9-19(25)26)8-17(18)16-6-3-14(20(21,22)23)10-13(16)11-24-15-4-5-15/h2-3,6-8,10,15,24H,4-5,9,11H2,1H3,(H,25,26)
InChIKeyQBYHFPVZTWUUAI-UHFFFAOYSA-N
XLogP4.26
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[3-[2-[(cyclopropylamino)methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]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-[3-[2-[(cyclopropylamino)methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-[(cyclopropylamino)methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid (CID 54673387) is 2-[3-[2-[(cyclopropylamino)methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[(cyclopropylamino)methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[(cyclopropylamino)methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CNC1CC1.
What is the InChIKey of 2-[3-[2-[(cyclopropylamino)methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The InChIKey is QBYHFPVZTWUUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO3/c1-27-18-7-2-12(9-19(25)26)8-17(18)16-6-3-14(20(21,22)23)10-13(16)11-24-15-4-5-15/h2-3,6-8,10,15,24H,4-5,9,11H2,1H3,(H,25,26).
What are the key properties of 2-[3-[2-[(cyclopropylamino)methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
2-[3-[2-[(cyclopropylamino)methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid has a molecular weight of 379.38 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(cyclopropylamino)methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 54673387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).