(2R)-2-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(5-oxooxolan-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one

C28H26F5NO4 — CID 70956370

IUPAC(2R)-2-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(5-oxooxolan-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESC[C@@H](O[C@H]1CN2C(=O)C=C(C3COC(=O)C3)CC2C1c1ccc(F)cc1)c1cc(CF)cc(C(F)(F)F)c1
InChIInChI=1S/C28H26F5NO4/c1-15(18-6-16(12-29)7-21(8-18)28(31,32)33)38-24-13-34-23(27(24)17-2-4-22(30)5-3-17)9-19(10-25(34)35)20-11-26(36)37-14-20/h2-8,10,15,20,23-24,27H,9,11-14H2,1H3/t15-,20?,23?,24+,27?/m1/s1
InChIKeyYEMSHEBLTODXKE-OMIHGVTRSA-N
MW535.51 g/mol
LogP5.65
Rot. Bonds6

About (2R)-2-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(5-oxooxolan-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one

(2R)-2-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(5-oxooxolan-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 70956370) has the molecular formula C28H26F5NO4 and a molecular weight of 535.51 g/mol. Its IUPAC name is (2R)-2-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(5-oxooxolan-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(2R)-2-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(5-oxooxolan-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID70956370
Molecular FormulaC28H26F5NO4
Molecular Weight535.51 g/mol
Exact Mass535.18
IUPAC Name(2R)-2-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(5-oxooxolan-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESC[C@@H](O[C@H]1CN2C(=O)C=C(C3COC(=O)C3)CC2C1c1ccc(F)cc1)c1cc(CF)cc(C(F)(F)F)c1
InChIInChI=1S/C28H26F5NO4/c1-15(18-6-16(12-29)7-21(8-18)28(31,32)33)38-24-13-34-23(27(24)17-2-4-22(30)5-3-17)9-19(10-25(34)35)20-11-26(36)37-14-20/h2-8,10,15,20,23-24,27H,9,11-14H2,1H3/t15-,20?,23?,24+,27?/m1/s1
InChIKeyYEMSHEBLTODXKE-OMIHGVTRSA-N
XLogP5.65
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.51
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(5-oxooxolan-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(5-oxooxolan-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The IUPAC name of (2R)-2-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(5-oxooxolan-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 70956370) is (2R)-2-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(5-oxooxolan-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one.
What is the SMILES notation for (2R)-2-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(5-oxooxolan-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The canonical SMILES for (2R)-2-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(5-oxooxolan-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one is C[C@@H](O[C@H]1CN2C(=O)C=C(C3COC(=O)C3)CC2C1c1ccc(F)cc1)c1cc(CF)cc(C(F)(F)F)c1.
What is the InChIKey of (2R)-2-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(5-oxooxolan-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is YEMSHEBLTODXKE-OMIHGVTRSA-N. The full InChI is InChI=1S/C28H26F5NO4/c1-15(18-6-16(12-29)7-21(8-18)28(31,32)33)38-24-13-34-23(27(24)17-2-4-22(30)5-3-17)9-19(10-25(34)35)20-11-26(36)37-14-20/h2-8,10,15,20,23-24,27H,9,11-14H2,1H3/t15-,20?,23?,24+,27?/m1/s1.
What are the key properties of (2R)-2-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(5-oxooxolan-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
(2R)-2-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(5-oxooxolan-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 535.51 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(5-oxooxolan-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 70956370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).