2-methyl-1-[2-[3-[2-(trifluoromethyl)phenyl]phenyl]acetyl]azetidine-2-carboxylic acid

C20H18F3NO3 — CID 70557326

IUPAC2-methyl-1-[2-[3-[2-(trifluoromethyl)phenyl]phenyl]acetyl]azetidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCN1C(=O)Cc1cccc(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C20H18F3NO3/c1-19(18(26)27)9-10-24(19)17(25)12-13-5-4-6-14(11-13)15-7-2-3-8-16(15)20(21,22)23/h2-8,11H,9-10,12H2,1H3,(H,26,27)
InChIKeyLFBMUSMVXKPVAA-UHFFFAOYSA-N
MW377.36 g/mol
LogP3.99
Rot. Bonds4

About 2-methyl-1-[2-[3-[2-(trifluoromethyl)phenyl]phenyl]acetyl]azetidine-2-carboxylic acid

2-methyl-1-[2-[3-[2-(trifluoromethyl)phenyl]phenyl]acetyl]azetidine-2-carboxylic acid (PubChem CID 70557326) has the molecular formula C20H18F3NO3 and a molecular weight of 377.36 g/mol. Its IUPAC name is 2-methyl-1-[2-[3-[2-(trifluoromethyl)phenyl]phenyl]acetyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[2-[3-[2-(trifluoromethyl)phenyl]phenyl]acetyl]azetidine-2-carboxylic acid
PubChem CID70557326
Molecular FormulaC20H18F3NO3
Molecular Weight377.36 g/mol
Exact Mass377.12
IUPAC Name2-methyl-1-[2-[3-[2-(trifluoromethyl)phenyl]phenyl]acetyl]azetidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCN1C(=O)Cc1cccc(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C20H18F3NO3/c1-19(18(26)27)9-10-24(19)17(25)12-13-5-4-6-14(11-13)15-7-2-3-8-16(15)20(21,22)23/h2-8,11H,9-10,12H2,1H3,(H,26,27)
InChIKeyLFBMUSMVXKPVAA-UHFFFAOYSA-N
XLogP3.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-[3-[2-(trifluoromethyl)phenyl]phenyl]acetyl]azetidine-2-carboxylic acid?
The IUPAC name of 2-methyl-1-[2-[3-[2-(trifluoromethyl)phenyl]phenyl]acetyl]azetidine-2-carboxylic acid (CID 70557326) is 2-methyl-1-[2-[3-[2-(trifluoromethyl)phenyl]phenyl]acetyl]azetidine-2-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[2-[3-[2-(trifluoromethyl)phenyl]phenyl]acetyl]azetidine-2-carboxylic acid?
The canonical SMILES for 2-methyl-1-[2-[3-[2-(trifluoromethyl)phenyl]phenyl]acetyl]azetidine-2-carboxylic acid is CC1(C(=O)O)CCN1C(=O)Cc1cccc(-c2ccccc2C(F)(F)F)c1.
What is the InChIKey of 2-methyl-1-[2-[3-[2-(trifluoromethyl)phenyl]phenyl]acetyl]azetidine-2-carboxylic acid?
The InChIKey is LFBMUSMVXKPVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO3/c1-19(18(26)27)9-10-24(19)17(25)12-13-5-4-6-14(11-13)15-7-2-3-8-16(15)20(21,22)23/h2-8,11H,9-10,12H2,1H3,(H,26,27).
What are the key properties of 2-methyl-1-[2-[3-[2-(trifluoromethyl)phenyl]phenyl]acetyl]azetidine-2-carboxylic acid?
2-methyl-1-[2-[3-[2-(trifluoromethyl)phenyl]phenyl]acetyl]azetidine-2-carboxylic acid has a molecular weight of 377.36 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-[3-[2-(trifluoromethyl)phenyl]phenyl]acetyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 70557326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).