ethyl 2-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolidin-2-yl]acetate

C20H20ClF3N2O3 — CID 123839977

About ethyl 2-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolidin-2-yl]acetate

ethyl 2-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolidin-2-yl]acetate (PubChem CID 123839977) has the molecular formula C20H20ClF3N2O3 and a molecular weight of 428.84 g/mol. Its IUPAC name is ethyl 2-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolidin-2-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolidin-2-yl]acetate
• PubChem CID: 123839977
• Molecular Formula: C20H20ClF3N2O3
• Molecular Weight: 428.84 g/mol
• Exact Mass: 428.11
• IUPAC Name: ethyl 2-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolidin-2-yl]acetate
• SMILES: CCOC(=O)CC1CCCN1c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
• InChI: InChI=1S/C20H20ClF3N2O3/c1-2-28-18(27)11-15-4-3-9-26(15)14-5-7-16(8-6-14)29-19-17(21)10-13(12-25-19)20(22,23)24/h5-8,10,12,15H,2-4,9,11H2,1H3
• InChIKey: UYMIUDRYYXDBBD-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 51.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.84
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolidin-2-yl]acetate?

The IUPAC name of ethyl 2-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolidin-2-yl]acetate (CID 123839977) is ethyl 2-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolidin-2-yl]acetate.

What is the SMILES notation for ethyl 2-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolidin-2-yl]acetate?

The canonical SMILES for ethyl 2-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolidin-2-yl]acetate is CCOC(=O)CC1CCCN1c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1.

What is the InChIKey of ethyl 2-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolidin-2-yl]acetate?

The InChIKey is UYMIUDRYYXDBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N2O3/c1-2-28-18(27)11-15-4-3-9-26(15)14-5-7-16(8-6-14)29-19-17(21)10-13(12-25-19)20(22,23)24/h5-8,10,12,15H,2-4,9,11H2,1H3.

What are the key properties of ethyl 2-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolidin-2-yl]acetate?

ethyl 2-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolidin-2-yl]acetate has a molecular weight of 428.84 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolidin-2-yl]acetate is sourced from PubChem (CID 123839977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).