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

C23H18Cl2F3NO3S — CID 11752659

IUPAC1-[[3,5-dichloro-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2cc(Cl)c(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)c(Cl)c2)C1
InChIInChI=1S/C23H18Cl2F3NO3S/c24-18-6-13(9-29-10-15(11-29)22(30)31)7-19(25)20(18)32-12-16-8-17(14-4-2-1-3-5-14)21(33-16)23(26,27)28/h1-8,15H,9-12H2,(H,30,31)
InChIKeyZEWHUZLAFGAHQV-UHFFFAOYSA-N
MW516.37 g/mol
LogP6.84
Rot. Bonds7

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

1-[[3,5-dichloro-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 11752659) has the molecular formula C23H18Cl2F3NO3S and a molecular weight of 516.37 g/mol. Its IUPAC name is 1-[[3,5-dichloro-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3,5-dichloro-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID11752659
Molecular FormulaC23H18Cl2F3NO3S
Molecular Weight516.37 g/mol
Exact Mass515.03
IUPAC Name1-[[3,5-dichloro-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2cc(Cl)c(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)c(Cl)c2)C1
InChIInChI=1S/C23H18Cl2F3NO3S/c24-18-6-13(9-29-10-15(11-29)22(30)31)7-19(25)20(18)32-12-16-8-17(14-4-2-1-3-5-14)21(33-16)23(26,27)28/h1-8,15H,9-12H2,(H,30,31)
InChIKeyZEWHUZLAFGAHQV-UHFFFAOYSA-N
XLogP6.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.37
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-dichloro-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[3,5-dichloro-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid (CID 11752659) is 1-[[3,5-dichloro-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3,5-dichloro-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[3,5-dichloro-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2cc(Cl)c(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)c(Cl)c2)C1.
What is the InChIKey of 1-[[3,5-dichloro-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is ZEWHUZLAFGAHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2F3NO3S/c24-18-6-13(9-29-10-15(11-29)22(30)31)7-19(25)20(18)32-12-16-8-17(14-4-2-1-3-5-14)21(33-16)23(26,27)28/h1-8,15H,9-12H2,(H,30,31).
What are the key properties of 1-[[3,5-dichloro-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[3,5-dichloro-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 516.37 g/mol, XLogP of 6.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-dichloro-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 11752659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).