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

C23H23ClF6N2O2 — CID 118349284

IUPAC1-[[5-[1-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]ethyl]-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCN(c1ccc(Cl)c(C(F)(F)F)c1)C(C)c1ccc(C(F)(F)F)c(CN2CC(C(=O)O)C2)c1
InChIInChI=1S/C23H23ClF6N2O2/c1-3-32(17-5-7-20(24)19(9-17)23(28,29)30)13(2)14-4-6-18(22(25,26)27)15(8-14)10-31-11-16(12-31)21(33)34/h4-9,13,16H,3,10-12H2,1-2H3,(H,33,34)
InChIKeyYUBCUQYATZVART-UHFFFAOYSA-N
MW508.89 g/mol
LogP6.48
Rot. Bonds7

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

1-[[5-[1-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]ethyl]-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 118349284) has the molecular formula C23H23ClF6N2O2 and a molecular weight of 508.89 g/mol. Its IUPAC name is 1-[[5-[1-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]ethyl]-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[1-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]ethyl]-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID118349284
Molecular FormulaC23H23ClF6N2O2
Molecular Weight508.89 g/mol
Exact Mass508.14
IUPAC Name1-[[5-[1-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]ethyl]-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCN(c1ccc(Cl)c(C(F)(F)F)c1)C(C)c1ccc(C(F)(F)F)c(CN2CC(C(=O)O)C2)c1
InChIInChI=1S/C23H23ClF6N2O2/c1-3-32(17-5-7-20(24)19(9-17)23(28,29)30)13(2)14-4-6-18(22(25,26)27)15(8-14)10-31-11-16(12-31)21(33)34/h4-9,13,16H,3,10-12H2,1-2H3,(H,33,34)
InChIKeyYUBCUQYATZVART-UHFFFAOYSA-N
XLogP6.48
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.89
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[1-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]ethyl]-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[5-[1-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]ethyl]-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid (CID 118349284) is 1-[[5-[1-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]ethyl]-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-[1-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]ethyl]-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-[1-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]ethyl]-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid is CCN(c1ccc(Cl)c(C(F)(F)F)c1)C(C)c1ccc(C(F)(F)F)c(CN2CC(C(=O)O)C2)c1.
What is the InChIKey of 1-[[5-[1-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]ethyl]-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is YUBCUQYATZVART-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF6N2O2/c1-3-32(17-5-7-20(24)19(9-17)23(28,29)30)13(2)14-4-6-18(22(25,26)27)15(8-14)10-31-11-16(12-31)21(33)34/h4-9,13,16H,3,10-12H2,1-2H3,(H,33,34).
What are the key properties of 1-[[5-[1-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]ethyl]-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid?
1-[[5-[1-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]ethyl]-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 508.89 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[1-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]ethyl]-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 118349284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).