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

C22H23Cl2F3N2O2 — CID 118349275

IUPAC1-[[2-chloro-5-[1-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]ethyl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCN(c1ccc(Cl)c(C(F)(F)F)c1)C(C)c1ccc(Cl)c(CN2CC(C(=O)O)C2)c1
InChIInChI=1S/C22H23Cl2F3N2O2/c1-3-29(17-5-7-20(24)18(9-17)22(25,26)27)13(2)14-4-6-19(23)15(8-14)10-28-11-16(12-28)21(30)31/h4-9,13,16H,3,10-12H2,1-2H3,(H,30,31)
InChIKeyRRDHPUMYSHFNAO-UHFFFAOYSA-N
MW475.34 g/mol
LogP6.12
Rot. Bonds7

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

1-[[2-chloro-5-[1-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]ethyl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 118349275) has the molecular formula C22H23Cl2F3N2O2 and a molecular weight of 475.34 g/mol. Its IUPAC name is 1-[[2-chloro-5-[1-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]ethyl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-chloro-5-[1-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]ethyl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID118349275
Molecular FormulaC22H23Cl2F3N2O2
Molecular Weight475.34 g/mol
Exact Mass474.11
IUPAC Name1-[[2-chloro-5-[1-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]ethyl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCN(c1ccc(Cl)c(C(F)(F)F)c1)C(C)c1ccc(Cl)c(CN2CC(C(=O)O)C2)c1
InChIInChI=1S/C22H23Cl2F3N2O2/c1-3-29(17-5-7-20(24)18(9-17)22(25,26)27)13(2)14-4-6-19(23)15(8-14)10-28-11-16(12-28)21(30)31/h4-9,13,16H,3,10-12H2,1-2H3,(H,30,31)
InChIKeyRRDHPUMYSHFNAO-UHFFFAOYSA-N
XLogP6.12
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.34
LogP ≤ 56.12
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-ethyl-3-(trifluoromethyl)anilino]ethyl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[2-chloro-5-[1-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]ethyl]phenyl]methyl]azetidine-3-carboxylic acid (CID 118349275) is 1-[[2-chloro-5-[1-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]ethyl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-chloro-5-[1-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]ethyl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-chloro-5-[1-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]ethyl]phenyl]methyl]azetidine-3-carboxylic acid is CCN(c1ccc(Cl)c(C(F)(F)F)c1)C(C)c1ccc(Cl)c(CN2CC(C(=O)O)C2)c1.
What is the InChIKey of 1-[[2-chloro-5-[1-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]ethyl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is RRDHPUMYSHFNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2F3N2O2/c1-3-29(17-5-7-20(24)18(9-17)22(25,26)27)13(2)14-4-6-19(23)15(8-14)10-28-11-16(12-28)21(30)31/h4-9,13,16H,3,10-12H2,1-2H3,(H,30,31).
What are the key properties of 1-[[2-chloro-5-[1-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]ethyl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[2-chloro-5-[1-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]ethyl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 475.34 g/mol, XLogP of 6.12, 7 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-ethyl-3-(trifluoromethyl)anilino]ethyl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 118349275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).