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

C24H19F6NO3S — CID 11168252

IUPAC1-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-3-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)c(C(F)(F)F)c2)C1
InChIInChI=1S/C24H19F6NO3S/c25-23(26,27)19-8-14(10-31-11-16(12-31)22(32)33)6-7-20(19)34-13-17-9-18(15-4-2-1-3-5-15)21(35-17)24(28,29)30/h1-9,16H,10-13H2,(H,32,33)
InChIKeyZGGLMGHJHZWEKX-UHFFFAOYSA-N
MW515.48 g/mol
LogP6.55
Rot. Bonds7

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

1-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-3-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 11168252) has the molecular formula C24H19F6NO3S and a molecular weight of 515.48 g/mol. Its IUPAC name is 1-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-3-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-3-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID11168252
Molecular FormulaC24H19F6NO3S
Molecular Weight515.48 g/mol
Exact Mass515.10
IUPAC Name1-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-3-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)c(C(F)(F)F)c2)C1
InChIInChI=1S/C24H19F6NO3S/c25-23(26,27)19-8-14(10-31-11-16(12-31)22(32)33)6-7-20(19)34-13-17-9-18(15-4-2-1-3-5-15)21(35-17)24(28,29)30/h1-9,16H,10-13H2,(H,32,33)
InChIKeyZGGLMGHJHZWEKX-UHFFFAOYSA-N
XLogP6.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.48
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-3-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-3-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid (CID 11168252) is 1-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-3-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-3-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-3-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)c(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-3-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is ZGGLMGHJHZWEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F6NO3S/c25-23(26,27)19-8-14(10-31-11-16(12-31)22(32)33)6-7-20(19)34-13-17-9-18(15-4-2-1-3-5-15)21(35-17)24(28,29)30/h1-9,16H,10-13H2,(H,32,33).
What are the key properties of 1-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-3-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-3-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 515.48 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-3-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 11168252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).