1-[[2-chloro-5-[1-[4-chloro-N-methyl-3-(trifluoromethyl)anilino]ethyl]phenyl]methyl]azetidine-3-carboxylic acid

C21H21Cl2F3N2O2 — CID 118349530

IUPAC1-[[2-chloro-5-[1-[4-chloro-N-methyl-3-(trifluoromethyl)anilino]ethyl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCC(c1ccc(Cl)c(CN2CC(C(=O)O)C2)c1)N(C)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H21Cl2F3N2O2/c1-12(27(2)16-4-6-19(23)17(8-16)21(24,25)26)13-3-5-18(22)14(7-13)9-28-10-15(11-28)20(29)30/h3-8,12,15H,9-11H2,1-2H3,(H,29,30)
InChIKeyUHOQRNZNSMHPAJ-UHFFFAOYSA-N
MW461.31 g/mol
LogP5.73
Rot. Bonds6

About 1-[[2-chloro-5-[1-[4-chloro-N-methyl-3-(trifluoromethyl)anilino]ethyl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[2-chloro-5-[1-[4-chloro-N-methyl-3-(trifluoromethyl)anilino]ethyl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 118349530) has the molecular formula C21H21Cl2F3N2O2 and a molecular weight of 461.31 g/mol. Its IUPAC name is 1-[[2-chloro-5-[1-[4-chloro-N-methyl-3-(trifluoromethyl)anilino]ethyl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-chloro-5-[1-[4-chloro-N-methyl-3-(trifluoromethyl)anilino]ethyl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID118349530
Molecular FormulaC21H21Cl2F3N2O2
Molecular Weight461.31 g/mol
Exact Mass460.09
IUPAC Name1-[[2-chloro-5-[1-[4-chloro-N-methyl-3-(trifluoromethyl)anilino]ethyl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCC(c1ccc(Cl)c(CN2CC(C(=O)O)C2)c1)N(C)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H21Cl2F3N2O2/c1-12(27(2)16-4-6-19(23)17(8-16)21(24,25)26)13-3-5-18(22)14(7-13)9-28-10-15(11-28)20(29)30/h3-8,12,15H,9-11H2,1-2H3,(H,29,30)
InChIKeyUHOQRNZNSMHPAJ-UHFFFAOYSA-N
XLogP5.73
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.31
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-5-[1-[4-chloro-N-methyl-3-(trifluoromethyl)anilino]ethyl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[2-chloro-5-[1-[4-chloro-N-methyl-3-(trifluoromethyl)anilino]ethyl]phenyl]methyl]azetidine-3-carboxylic acid (CID 118349530) is 1-[[2-chloro-5-[1-[4-chloro-N-methyl-3-(trifluoromethyl)anilino]ethyl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-chloro-5-[1-[4-chloro-N-methyl-3-(trifluoromethyl)anilino]ethyl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-chloro-5-[1-[4-chloro-N-methyl-3-(trifluoromethyl)anilino]ethyl]phenyl]methyl]azetidine-3-carboxylic acid is CC(c1ccc(Cl)c(CN2CC(C(=O)O)C2)c1)N(C)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[[2-chloro-5-[1-[4-chloro-N-methyl-3-(trifluoromethyl)anilino]ethyl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is UHOQRNZNSMHPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2F3N2O2/c1-12(27(2)16-4-6-19(23)17(8-16)21(24,25)26)13-3-5-18(22)14(7-13)9-28-10-15(11-28)20(29)30/h3-8,12,15H,9-11H2,1-2H3,(H,29,30).
What are the key properties of 1-[[2-chloro-5-[1-[4-chloro-N-methyl-3-(trifluoromethyl)anilino]ethyl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[2-chloro-5-[1-[4-chloro-N-methyl-3-(trifluoromethyl)anilino]ethyl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 461.31 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-5-[1-[4-chloro-N-methyl-3-(trifluoromethyl)anilino]ethyl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 118349530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).