1-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]methyl]azetidine-3-carboxylic acid

C25H28F3NO2S — CID 22057731

IUPAC1-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(SCc3ccc(C4CCCCC4)c(C(F)(F)F)c3)cc2)C1
InChIInChI=1S/C25H28F3NO2S/c26-25(27,28)23-12-18(8-11-22(23)19-4-2-1-3-5-19)16-32-21-9-6-17(7-10-21)13-29-14-20(15-29)24(30)31/h6-12,19-20H,1-5,13-16H2,(H,30,31)
InChIKeyMDVNOEPSCAXQEL-UHFFFAOYSA-N
MW463.57 g/mol
LogP6.56
Rot. Bonds7

About 1-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 22057731) has the molecular formula C25H28F3NO2S and a molecular weight of 463.57 g/mol. Its IUPAC name is 1-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID22057731
Molecular FormulaC25H28F3NO2S
Molecular Weight463.57 g/mol
Exact Mass463.18
IUPAC Name1-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(SCc3ccc(C4CCCCC4)c(C(F)(F)F)c3)cc2)C1
InChIInChI=1S/C25H28F3NO2S/c26-25(27,28)23-12-18(8-11-22(23)19-4-2-1-3-5-19)16-32-21-9-6-17(7-10-21)13-29-14-20(15-29)24(30)31/h6-12,19-20H,1-5,13-16H2,(H,30,31)
InChIKeyMDVNOEPSCAXQEL-UHFFFAOYSA-N
XLogP6.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.57
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]methyl]azetidine-3-carboxylic acid (CID 22057731) is 1-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(SCc3ccc(C4CCCCC4)c(C(F)(F)F)c3)cc2)C1.
What is the InChIKey of 1-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is MDVNOEPSCAXQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3NO2S/c26-25(27,28)23-12-18(8-11-22(23)19-4-2-1-3-5-19)16-32-21-9-6-17(7-10-21)13-29-14-20(15-29)24(30)31/h6-12,19-20H,1-5,13-16H2,(H,30,31).
What are the key properties of 1-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 463.57 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 22057731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).