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

C29H28F7NO3 — CID 24888943

IUPAC(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(oxan-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESC[C@@H](O[C@H]1CN2C(=O)C=C(C3CCOCC3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H28F7NO3/c1-16(19-10-21(28(31,32)33)14-22(11-19)29(34,35)36)40-25-15-37-24(27(25)18-2-4-23(30)5-3-18)12-20(13-26(37)38)17-6-8-39-9-7-17/h2-5,10-11,13-14,16-17,24-25,27H,6-9,12,15H2,1H3/t16-,24?,25+,27+/m1/s1
InChIKeyAOFHRGLJDIIBPP-SAYLLPIZSA-N
MW571.53 g/mol
LogP7.06
Rot. Bonds5

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

(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(oxan-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 24888943) has the molecular formula C29H28F7NO3 and a molecular weight of 571.53 g/mol. Its IUPAC name is (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(oxan-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(oxan-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID24888943
Molecular FormulaC29H28F7NO3
Molecular Weight571.53 g/mol
Exact Mass571.20
IUPAC Name(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(oxan-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESC[C@@H](O[C@H]1CN2C(=O)C=C(C3CCOCC3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H28F7NO3/c1-16(19-10-21(28(31,32)33)14-22(11-19)29(34,35)36)40-25-15-37-24(27(25)18-2-4-23(30)5-3-18)12-20(13-26(37)38)17-6-8-39-9-7-17/h2-5,10-11,13-14,16-17,24-25,27H,6-9,12,15H2,1H3/t16-,24?,25+,27+/m1/s1
InChIKeyAOFHRGLJDIIBPP-SAYLLPIZSA-N
XLogP7.06
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.53
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(oxan-4-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 (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(oxan-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The IUPAC name of (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(oxan-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 24888943) is (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(oxan-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one.
What is the SMILES notation for (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(oxan-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The canonical SMILES for (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(oxan-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one is C[C@@H](O[C@H]1CN2C(=O)C=C(C3CCOCC3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(oxan-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is AOFHRGLJDIIBPP-SAYLLPIZSA-N. The full InChI is InChI=1S/C29H28F7NO3/c1-16(19-10-21(28(31,32)33)14-22(11-19)29(34,35)36)40-25-15-37-24(27(25)18-2-4-23(30)5-3-18)12-20(13-26(37)38)17-6-8-39-9-7-17/h2-5,10-11,13-14,16-17,24-25,27H,6-9,12,15H2,1H3/t16-,24?,25+,27+/m1/s1.
What are the key properties of (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(oxan-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(oxan-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 571.53 g/mol, XLogP of 7.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(oxan-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 24888943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).