1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]azetidine-3-carboxylic acid

C21H20Cl2F3NO2 — CID 58374432

IUPAC1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCc1cc([C@H](Cc2ccc(Cl)c(CN3CC(C(=O)O)C3)c2)C(F)(F)F)ccc1Cl
InChIInChI=1S/C21H20Cl2F3NO2/c1-12-6-14(3-5-18(12)22)17(21(24,25)26)8-13-2-4-19(23)15(7-13)9-27-10-16(11-27)20(28)29/h2-7,16-17H,8-11H2,1H3,(H,28,29)/t17-/m0/s1
InChIKeyHWPHUIACVSTSIC-KRWDZBQOSA-N
MW446.30 g/mol
LogP5.71
Rot. Bonds6

About 1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 58374432) has the molecular formula C21H20Cl2F3NO2 and a molecular weight of 446.30 g/mol. Its IUPAC name is 1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID58374432
Molecular FormulaC21H20Cl2F3NO2
Molecular Weight446.30 g/mol
Exact Mass445.08
IUPAC Name1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCc1cc([C@H](Cc2ccc(Cl)c(CN3CC(C(=O)O)C3)c2)C(F)(F)F)ccc1Cl
InChIInChI=1S/C21H20Cl2F3NO2/c1-12-6-14(3-5-18(12)22)17(21(24,25)26)8-13-2-4-19(23)15(7-13)9-27-10-16(11-27)20(28)29/h2-7,16-17H,8-11H2,1H3,(H,28,29)/t17-/m0/s1
InChIKeyHWPHUIACVSTSIC-KRWDZBQOSA-N
XLogP5.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.30
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[4-(3,4-Dichlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 59451797
1-[[4-[3-(Trifluoromethyl)phenyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 59451824
1-[[4-(3,5-Dichlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 59451867
1-[[2-chloro-5-[1-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]ethyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 118349275
1-[[2-chloro-5-[1-[4-chloro-N-methyl-3-(trifluoromethyl)anilino]ethyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 118349530
(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
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

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]azetidine-3-carboxylic acid (CID 58374432) is 1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]azetidine-3-carboxylic acid is Cc1cc([C@H](Cc2ccc(Cl)c(CN3CC(C(=O)O)C3)c2)C(F)(F)F)ccc1Cl.
What is the InChIKey of 1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is HWPHUIACVSTSIC-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20Cl2F3NO2/c1-12-6-14(3-5-18(12)22)17(21(24,25)26)8-13-2-4-19(23)15(7-13)9-27-10-16(11-27)20(28)29/h2-7,16-17H,8-11H2,1H3,(H,28,29)/t17-/m0/s1.
What are the key properties of 1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 446.30 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 58374432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).