2-[5-(2-chlorophenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetic acid

C24H20ClF3N2O4 — CID 170313394

IUPAC2-[5-(2-chlorophenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1cc(-c2ccccc2Cl)ccc1N1CCC(Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C24H20ClF3N2O4/c25-19-4-2-1-3-18(19)15-5-7-20(21(11-15)33-14-23(31)32)30-10-9-17(13-30)34-22-8-6-16(12-29-22)24(26,27)28/h1-8,11-12,17H,9-10,13-14H2,(H,31,32)
InChIKeyRXDFIOTUBIDFCR-UHFFFAOYSA-N
MW492.88 g/mol
LogP5.54
Rot. Bonds7

About 2-[5-(2-chlorophenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetic acid

2-[5-(2-chlorophenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetic acid (PubChem CID 170313394) has the molecular formula C24H20ClF3N2O4 and a molecular weight of 492.88 g/mol. Its IUPAC name is 2-[5-(2-chlorophenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-(2-chlorophenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetic acid
PubChem CID170313394
Molecular FormulaC24H20ClF3N2O4
Molecular Weight492.88 g/mol
Exact Mass492.11
IUPAC Name2-[5-(2-chlorophenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1cc(-c2ccccc2Cl)ccc1N1CCC(Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C24H20ClF3N2O4/c25-19-4-2-1-3-18(19)15-5-7-20(21(11-15)33-14-23(31)32)30-10-9-17(13-30)34-22-8-6-16(12-29-22)24(26,27)28/h1-8,11-12,17H,9-10,13-14H2,(H,31,32)
InChIKeyRXDFIOTUBIDFCR-UHFFFAOYSA-N
XLogP5.54
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.88
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chlorophenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[5-(2-chlorophenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetic acid (CID 170313394) is 2-[5-(2-chlorophenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[5-(2-chlorophenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[5-(2-chlorophenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetic acid is O=C(O)COc1cc(-c2ccccc2Cl)ccc1N1CCC(Oc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of 2-[5-(2-chlorophenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetic acid?
The InChIKey is RXDFIOTUBIDFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N2O4/c25-19-4-2-1-3-18(19)15-5-7-20(21(11-15)33-14-23(31)32)30-10-9-17(13-30)34-22-8-6-16(12-29-22)24(26,27)28/h1-8,11-12,17H,9-10,13-14H2,(H,31,32).
What are the key properties of 2-[5-(2-chlorophenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetic acid?
2-[5-(2-chlorophenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetic acid has a molecular weight of 492.88 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chlorophenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 170313394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).