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

C22H20ClF6NO2 — CID 58374477

IUPAC1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESCc1cc([C@H](Cc2ccc(C(F)(F)F)c(CN3CC(C(=O)O)C3)c2)C(F)(F)F)ccc1Cl
InChIInChI=1S/C22H20ClF6NO2/c1-12-6-14(3-5-19(12)23)18(22(27,28)29)8-13-2-4-17(21(24,25)26)15(7-13)9-30-10-16(11-30)20(31)32/h2-7,16,18H,8-11H2,1H3,(H,31,32)/t18-/m0/s1
InChIKeyNPWSZTFFEIQJDW-SFHVURJKSA-N
MW479.85 g/mol
LogP6.07
Rot. Bonds6

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

1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 58374477) has the molecular formula C22H20ClF6NO2 and a molecular weight of 479.85 g/mol. Its IUPAC name is 1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID58374477
Molecular FormulaC22H20ClF6NO2
Molecular Weight479.85 g/mol
Exact Mass479.11
IUPAC Name1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESCc1cc([C@H](Cc2ccc(C(F)(F)F)c(CN3CC(C(=O)O)C3)c2)C(F)(F)F)ccc1Cl
InChIInChI=1S/C22H20ClF6NO2/c1-12-6-14(3-5-19(12)23)18(22(27,28)29)8-13-2-4-17(21(24,25)26)15(7-13)9-30-10-16(11-30)20(31)32/h2-7,16,18H,8-11H2,1H3,(H,31,32)/t18-/m0/s1
InChIKeyNPWSZTFFEIQJDW-SFHVURJKSA-N
XLogP6.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.85
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-(3-(Trifluoromethyl)phenethyl)benzyl)azetidine-3-carboxylic acid
CID 49830919
1-[[4-[3-(Trifluoromethyl)phenyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 59451824
1-[[5-[1-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]ethyl]-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 118349284
(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

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid (CID 58374477) is 1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid is Cc1cc([C@H](Cc2ccc(C(F)(F)F)c(CN3CC(C(=O)O)C3)c2)C(F)(F)F)ccc1Cl.
What is the InChIKey of 1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is NPWSZTFFEIQJDW-SFHVURJKSA-N. The full InChI is InChI=1S/C22H20ClF6NO2/c1-12-6-14(3-5-19(12)23)18(22(27,28)29)8-13-2-4-17(21(24,25)26)15(7-13)9-30-10-16(11-30)20(31)32/h2-7,16,18H,8-11H2,1H3,(H,31,32)/t18-/m0/s1.
What are the key properties of 1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid?
1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 479.85 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 58374477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).