2-[1-[(3-chlorophenyl)-(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)propanoic acid

C25H21Cl2F2NO2 — CID 67055336

IUPAC2-[1-[(3-chlorophenyl)-(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)propanoic acid
SMILESCC(C(=O)O)(c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)cc2)c2cccc(Cl)c2)C1
InChIInChI=1S/C25H21Cl2F2NO2/c1-25(24(31)32,17-10-21(28)12-22(29)11-17)18-13-30(14-18)23(15-5-7-19(26)8-6-15)16-3-2-4-20(27)9-16/h2-12,18,23H,13-14H2,1H3,(H,31,32)
InChIKeyBJEYYZXKXGBNDJ-UHFFFAOYSA-N
MW476.35 g/mol
LogP6.34
Rot. Bonds6

About 2-[1-[(3-chlorophenyl)-(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)propanoic acid

2-[1-[(3-chlorophenyl)-(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)propanoic acid (PubChem CID 67055336) has the molecular formula C25H21Cl2F2NO2 and a molecular weight of 476.35 g/mol. Its IUPAC name is 2-[1-[(3-chlorophenyl)-(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[1-[(3-chlorophenyl)-(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)propanoic acid
PubChem CID67055336
Molecular FormulaC25H21Cl2F2NO2
Molecular Weight476.35 g/mol
Exact Mass475.09
IUPAC Name2-[1-[(3-chlorophenyl)-(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)propanoic acid
SMILESCC(C(=O)O)(c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)cc2)c2cccc(Cl)c2)C1
InChIInChI=1S/C25H21Cl2F2NO2/c1-25(24(31)32,17-10-21(28)12-22(29)11-17)18-13-30(14-18)23(15-5-7-19(26)8-6-15)16-3-2-4-20(27)9-16/h2-12,18,23H,13-14H2,1H3,(H,31,32)
InChIKeyBJEYYZXKXGBNDJ-UHFFFAOYSA-N
XLogP6.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.35
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-3-(3,5-difluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile
CID 67065873
3-[bromo-(4-chlorophenyl)methyl]benzonitrile;3-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-1-hydroxy-2,2-dimethylpropyl]azetidin-1-yl]methyl]benzonitrile
CID 158309490
3-[(4-chlorophenyl)-[3-[3-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzohydrazide
CID 69142843
1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 4595412
1-[bis(4-chlorophenyl)methyl]-3-[1-(3,5-difluorophenyl)-2-methylpropyl]azetidine
CID 90916383
[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]-propan-2-ylcarbamic acid
CID 91104372
4-[(R)-[3-(3,5-difluoro-N-methylsulfonylanilino)azetidin-1-yl]-phenylmethyl]benzoic acid
CID 162713240
1-[bis(4-chlorophenyl)methyl]-3-[1-(3,5-difluorophenyl)-2,2-dimethylpropylidene]azetidine
CID 11236799
(2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-cycloheptyl-2-(3,5-difluorophenyl)acetamide
CID 68585817
(2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-cyclohexyl-2-(3,5-difluorophenyl)acetamide
CID 68585436
2-cyclopropyl-2-(3-fluorophenyl)propanoic acid
CID 83834060
2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 22506720

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-chlorophenyl)-(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)propanoic acid?
The IUPAC name of 2-[1-[(3-chlorophenyl)-(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)propanoic acid (CID 67055336) is 2-[1-[(3-chlorophenyl)-(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)propanoic acid.
What is the SMILES notation for 2-[1-[(3-chlorophenyl)-(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)propanoic acid?
The canonical SMILES for 2-[1-[(3-chlorophenyl)-(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)propanoic acid is CC(C(=O)O)(c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)cc2)c2cccc(Cl)c2)C1.
What is the InChIKey of 2-[1-[(3-chlorophenyl)-(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)propanoic acid?
The InChIKey is BJEYYZXKXGBNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2F2NO2/c1-25(24(31)32,17-10-21(28)12-22(29)11-17)18-13-30(14-18)23(15-5-7-19(26)8-6-15)16-3-2-4-20(27)9-16/h2-12,18,23H,13-14H2,1H3,(H,31,32).
What are the key properties of 2-[1-[(3-chlorophenyl)-(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)propanoic acid?
2-[1-[(3-chlorophenyl)-(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)propanoic acid has a molecular weight of 476.35 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-chlorophenyl)-(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)propanoic acid is sourced from PubChem (CID 67055336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).