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

C23H26ClF3N2O3 — CID 118349232

IUPAC1-[[5-[1-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]-2-hydroxyethyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
SMILESCCN(c1ccc(Cl)c(C(F)(F)F)c1)C(CO)c1ccc(C)c(CN2CC(C(=O)O)C2)c1
InChIInChI=1S/C23H26ClF3N2O3/c1-3-29(18-6-7-20(24)19(9-18)23(25,26)27)21(13-30)15-5-4-14(2)16(8-15)10-28-11-17(12-28)22(31)32/h4-9,17,21,30H,3,10-13H2,1-2H3,(H,31,32)
InChIKeyHPVCTTGKQWIYPW-UHFFFAOYSA-N
MW470.92 g/mol
LogP4.74
Rot. Bonds8

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

1-[[5-[1-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]-2-hydroxyethyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 118349232) has the molecular formula C23H26ClF3N2O3 and a molecular weight of 470.92 g/mol. Its IUPAC name is 1-[[5-[1-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]-2-hydroxyethyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[1-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]-2-hydroxyethyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
PubChem CID118349232
Molecular FormulaC23H26ClF3N2O3
Molecular Weight470.92 g/mol
Exact Mass470.16
IUPAC Name1-[[5-[1-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]-2-hydroxyethyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
SMILESCCN(c1ccc(Cl)c(C(F)(F)F)c1)C(CO)c1ccc(C)c(CN2CC(C(=O)O)C2)c1
InChIInChI=1S/C23H26ClF3N2O3/c1-3-29(18-6-7-20(24)19(9-18)23(25,26)27)21(13-30)15-5-4-14(2)16(8-15)10-28-11-17(12-28)22(31)32/h4-9,17,21,30H,3,10-13H2,1-2H3,(H,31,32)
InChIKeyHPVCTTGKQWIYPW-UHFFFAOYSA-N
XLogP4.74
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.92
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[5-[1-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]-2-hydroxyethyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid with MolForge

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Related Compounds

1-[[5-[(4-chloro-N-ethyl-3-methylanilino)methyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
CID 118349204
1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
CID 53340674
1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 58374432
[5-[1-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]ethyl]-2-ethenylphenyl]methanol
CID 118349183
1-[[2-chloro-5-[[(1R)-1-(4-chloro-3-methylphenyl)-2-methylpropyl]amino]phenyl]methyl]azetidine-3-carboxylic acid
CID 53339654
(3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid
CID 58374494
1-[(2,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid
CID 65317178
1-[[2-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-5-fluoro-4-pyridinyl]methyl]azetidine-3-carboxylic acid
CID 53339433
N-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 43922172
1-[[3-[(4-chloro-N-ethyl-3-methoxyanilino)methyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 118349240
1-[2-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45265060
1-[[4-[(3,4-dichlorophenyl)methoxy]-2,5-dimethylphenyl]methyl]azetidine-3-carboxylic acid
CID 176930599

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[1-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]-2-hydroxyethyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[5-[1-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]-2-hydroxyethyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid (CID 118349232) is 1-[[5-[1-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]-2-hydroxyethyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-[1-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]-2-hydroxyethyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-[1-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]-2-hydroxyethyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid is CCN(c1ccc(Cl)c(C(F)(F)F)c1)C(CO)c1ccc(C)c(CN2CC(C(=O)O)C2)c1.
What is the InChIKey of 1-[[5-[1-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]-2-hydroxyethyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is HPVCTTGKQWIYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N2O3/c1-3-29(18-6-7-20(24)19(9-18)23(25,26)27)21(13-30)15-5-4-14(2)16(8-15)10-28-11-17(12-28)22(31)32/h4-9,17,21,30H,3,10-13H2,1-2H3,(H,31,32).
What are the key properties of 1-[[5-[1-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]-2-hydroxyethyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid?
1-[[5-[1-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]-2-hydroxyethyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 470.92 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[1-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]-2-hydroxyethyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 118349232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).