ethyl 2-(1-methylpyrrolidin-3-yl)oxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]acetate

C22H24F3NO3 — CID 154179479

IUPACethyl 2-(1-methylpyrrolidin-3-yl)oxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)C(OC1CCN(C)C1)(c1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H24F3NO3/c1-3-28-20(27)21(16-8-5-4-6-9-16,29-19-12-13-26(2)15-19)17-10-7-11-18(14-17)22(23,24)25/h4-11,14,19H,3,12-13,15H2,1-2H3
InChIKeyGBDPIHGWVXQFCE-UHFFFAOYSA-N
MW407.43 g/mol
LogP4.23
Rot. Bonds6

About ethyl 2-(1-methylpyrrolidin-3-yl)oxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]acetate

ethyl 2-(1-methylpyrrolidin-3-yl)oxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]acetate (PubChem CID 154179479) has the molecular formula C22H24F3NO3 and a molecular weight of 407.43 g/mol. Its IUPAC name is ethyl 2-(1-methylpyrrolidin-3-yl)oxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-(1-methylpyrrolidin-3-yl)oxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]acetate
PubChem CID154179479
Molecular FormulaC22H24F3NO3
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC Nameethyl 2-(1-methylpyrrolidin-3-yl)oxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)C(OC1CCN(C)C1)(c1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H24F3NO3/c1-3-28-20(27)21(16-8-5-4-6-9-16,29-19-12-13-26(2)15-19)17-10-7-11-18(14-17)22(23,24)25/h4-11,14,19H,3,12-13,15H2,1-2H3
InChIKeyGBDPIHGWVXQFCE-UHFFFAOYSA-N
XLogP4.23
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-methylpyrrolidin-3-yl)oxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-(1-methylpyrrolidin-3-yl)oxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]acetate (CID 154179479) is ethyl 2-(1-methylpyrrolidin-3-yl)oxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-(1-methylpyrrolidin-3-yl)oxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-(1-methylpyrrolidin-3-yl)oxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]acetate is CCOC(=O)C(OC1CCN(C)C1)(c1ccccc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-(1-methylpyrrolidin-3-yl)oxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]acetate?
The InChIKey is GBDPIHGWVXQFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO3/c1-3-28-20(27)21(16-8-5-4-6-9-16,29-19-12-13-26(2)15-19)17-10-7-11-18(14-17)22(23,24)25/h4-11,14,19H,3,12-13,15H2,1-2H3.
What are the key properties of ethyl 2-(1-methylpyrrolidin-3-yl)oxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]acetate?
ethyl 2-(1-methylpyrrolidin-3-yl)oxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]acetate has a molecular weight of 407.43 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-methylpyrrolidin-3-yl)oxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 154179479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).