1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid

C22H23ClF3NO2 — CID 58374504

IUPAC1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
SMILESCc1cc([C@H](Cc2cccc(CN3CC(C(=O)O)C3)c2C)C(F)(F)F)ccc1Cl
InChIInChI=1S/C22H23ClF3NO2/c1-13-8-16(6-7-20(13)23)19(22(24,25)26)9-15-4-3-5-17(14(15)2)10-27-11-18(12-27)21(28)29/h3-8,18-19H,9-12H2,1-2H3,(H,28,29)/t19-/m0/s1
InChIKeyACGYXYGUOPMPBJ-IBGZPJMESA-N
MW425.88 g/mol
LogP5.36
Rot. Bonds6

About 1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid

1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 58374504) has the molecular formula C22H23ClF3NO2 and a molecular weight of 425.88 g/mol. Its IUPAC name is 1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
PubChem CID58374504
Molecular FormulaC22H23ClF3NO2
Molecular Weight425.88 g/mol
Exact Mass425.14
IUPAC Name1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
SMILESCc1cc([C@H](Cc2cccc(CN3CC(C(=O)O)C3)c2C)C(F)(F)F)ccc1Cl
InChIInChI=1S/C22H23ClF3NO2/c1-13-8-16(6-7-20(13)23)19(22(24,25)26)9-15-4-3-5-17(14(15)2)10-27-11-18(12-27)21(28)29/h3-8,18-19H,9-12H2,1-2H3,(H,28,29)/t19-/m0/s1
InChIKeyACGYXYGUOPMPBJ-IBGZPJMESA-N
XLogP5.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.88
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[4-[3-(Trifluoromethyl)phenyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 59451824
(3R)-1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid
CID 58374419
1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylic acid
CID 58374424
1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-2-fluorophenyl]methyl]azetidine-3-carboxylic acid
CID 58374425
1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 58374432
3-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methylamino]propanoic acid
CID 58374433
(3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid
CID 58374443
1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 58374452
1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-fluorophenyl]methyl]azetidine-3-carboxylic acid
CID 58374462
3-[[3-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2,6-dimethylphenyl]methylamino]propanoic acid
CID 58374465
1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 58374477
3-[[5-[(2S)-2-(4-chloro-3,5-dimethylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methylamino]propanoic acid
CID 58374481

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid (CID 58374504) is 1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid is Cc1cc([C@H](Cc2cccc(CN3CC(C(=O)O)C3)c2C)C(F)(F)F)ccc1Cl.
What is the InChIKey of 1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is ACGYXYGUOPMPBJ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23ClF3NO2/c1-13-8-16(6-7-20(13)23)19(22(24,25)26)9-15-4-3-5-17(14(15)2)10-27-11-18(12-27)21(28)29/h3-8,18-19H,9-12H2,1-2H3,(H,28,29)/t19-/m0/s1.
What are the key properties of 1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid?
1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 425.88 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 58374504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).