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

C23H19ClF3NO3S — CID 10217498

IUPAC1-[[3-chloro-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)c(Cl)c2)C1
InChIInChI=1S/C23H19ClF3NO3S/c24-19-8-14(10-28-11-16(12-28)22(29)30)6-7-20(19)31-13-17-9-18(15-4-2-1-3-5-15)21(32-17)23(25,26)27/h1-9,16H,10-13H2,(H,29,30)
InChIKeyAHFAXNLVTHDCEY-UHFFFAOYSA-N
MW481.92 g/mol
LogP6.18
Rot. Bonds7

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

1-[[3-chloro-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 10217498) has the molecular formula C23H19ClF3NO3S and a molecular weight of 481.92 g/mol. Its IUPAC name is 1-[[3-chloro-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-chloro-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID10217498
Molecular FormulaC23H19ClF3NO3S
Molecular Weight481.92 g/mol
Exact Mass481.07
IUPAC Name1-[[3-chloro-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)c(Cl)c2)C1
InChIInChI=1S/C23H19ClF3NO3S/c24-19-8-14(10-28-11-16(12-28)22(29)30)6-7-20(19)31-13-17-9-18(15-4-2-1-3-5-15)21(32-17)23(25,26)27/h1-9,16H,10-13H2,(H,29,30)
InChIKeyAHFAXNLVTHDCEY-UHFFFAOYSA-N
XLogP6.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.92
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[3-chloro-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid (CID 10217498) is 1-[[3-chloro-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-chloro-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-chloro-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)c(Cl)c2)C1.
What is the InChIKey of 1-[[3-chloro-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is AHFAXNLVTHDCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3NO3S/c24-19-8-14(10-28-11-16(12-28)22(29)30)6-7-20(19)31-13-17-9-18(15-4-2-1-3-5-15)21(32-17)23(25,26)27/h1-9,16H,10-13H2,(H,29,30).
What are the key properties of 1-[[3-chloro-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[3-chloro-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 481.92 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 10217498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).