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

C25H24F3NO4S — CID 10239046

IUPAC1-[[3-methoxy-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc(CN2CCC(C(=O)O)C2)ccc1OCc1cc(-c2ccccc2)c(C(F)(F)F)s1
InChIInChI=1S/C25H24F3NO4S/c1-32-22-11-16(13-29-10-9-18(14-29)24(30)31)7-8-21(22)33-15-19-12-20(17-5-3-2-4-6-17)23(34-19)25(26,27)28/h2-8,11-12,18H,9-10,13-15H2,1H3,(H,30,31)
InChIKeyQSJNLMZFEIRSLI-UHFFFAOYSA-N
MW491.53 g/mol
LogP5.93
Rot. Bonds8

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

1-[[3-methoxy-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 10239046) has the molecular formula C25H24F3NO4S and a molecular weight of 491.53 g/mol. Its IUPAC name is 1-[[3-methoxy-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-methoxy-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID10239046
Molecular FormulaC25H24F3NO4S
Molecular Weight491.53 g/mol
Exact Mass491.14
IUPAC Name1-[[3-methoxy-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc(CN2CCC(C(=O)O)C2)ccc1OCc1cc(-c2ccccc2)c(C(F)(F)F)s1
InChIInChI=1S/C25H24F3NO4S/c1-32-22-11-16(13-29-10-9-18(14-29)24(30)31)7-8-21(22)33-15-19-12-20(17-5-3-2-4-6-17)23(34-19)25(26,27)28/h2-8,11-12,18H,9-10,13-15H2,1H3,(H,30,31)
InChIKeyQSJNLMZFEIRSLI-UHFFFAOYSA-N
XLogP5.93
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.53
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-methoxy-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[3-methoxy-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid (CID 10239046) is 1-[[3-methoxy-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-methoxy-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-methoxy-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid is COc1cc(CN2CCC(C(=O)O)C2)ccc1OCc1cc(-c2ccccc2)c(C(F)(F)F)s1.
What is the InChIKey of 1-[[3-methoxy-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is QSJNLMZFEIRSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO4S/c1-32-22-11-16(13-29-10-9-18(14-29)24(30)31)7-8-21(22)33-15-19-12-20(17-5-3-2-4-6-17)23(34-19)25(26,27)28/h2-8,11-12,18H,9-10,13-15H2,1H3,(H,30,31).
What are the key properties of 1-[[3-methoxy-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?
1-[[3-methoxy-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 491.53 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-methoxy-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10239046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).