1-[[3-ethyl-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid

C25H24F3NO3S — CID 11271470

IUPAC1-[[3-ethyl-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCc1cc(CN2CC(C(=O)O)C2)ccc1OCc1cc(-c2ccccc2)c(C(F)(F)F)s1
InChIInChI=1S/C25H24F3NO3S/c1-2-17-10-16(12-29-13-19(14-29)24(30)31)8-9-22(17)32-15-20-11-21(18-6-4-3-5-7-18)23(33-20)25(26,27)28/h3-11,19H,2,12-15H2,1H3,(H,30,31)
InChIKeyCVKVCJXTRKKPRQ-UHFFFAOYSA-N
MW475.53 g/mol
LogP6.09
Rot. Bonds8

About 1-[[3-ethyl-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid

1-[[3-ethyl-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 11271470) has the molecular formula C25H24F3NO3S and a molecular weight of 475.53 g/mol. Its IUPAC name is 1-[[3-ethyl-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-ethyl-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID11271470
Molecular FormulaC25H24F3NO3S
Molecular Weight475.53 g/mol
Exact Mass475.14
IUPAC Name1-[[3-ethyl-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCc1cc(CN2CC(C(=O)O)C2)ccc1OCc1cc(-c2ccccc2)c(C(F)(F)F)s1
InChIInChI=1S/C25H24F3NO3S/c1-2-17-10-16(12-29-13-19(14-29)24(30)31)8-9-22(17)32-15-20-11-21(18-6-4-3-5-7-18)23(33-20)25(26,27)28/h3-11,19H,2,12-15H2,1H3,(H,30,31)
InChIKeyCVKVCJXTRKKPRQ-UHFFFAOYSA-N
XLogP6.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.53
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-ethyl-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[3-ethyl-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid (CID 11271470) is 1-[[3-ethyl-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-ethyl-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-ethyl-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid is CCc1cc(CN2CC(C(=O)O)C2)ccc1OCc1cc(-c2ccccc2)c(C(F)(F)F)s1.
What is the InChIKey of 1-[[3-ethyl-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is CVKVCJXTRKKPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO3S/c1-2-17-10-16(12-29-13-19(14-29)24(30)31)8-9-22(17)32-15-20-11-21(18-6-4-3-5-7-18)23(33-20)25(26,27)28/h3-11,19H,2,12-15H2,1H3,(H,30,31).
What are the key properties of 1-[[3-ethyl-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[3-ethyl-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 475.53 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-ethyl-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 11271470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).