(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione

C24H20F7NO3 — CID 24888608

IUPAC(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione
SMILESC[C@@H](O[C@H]1CN2C(=O)CC(=O)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H20F7NO3/c1-12(14-6-15(23(26,27)28)8-16(7-14)24(29,30)31)35-20-11-32-19(9-18(33)10-21(32)34)22(20)13-2-4-17(25)5-3-13/h2-8,12,19-20,22H,9-11H2,1H3/t12-,19?,20+,22+/m1/s1
InChIKeyJNJZBRVKSWVJRL-WMTJTVLCSA-N
MW503.41 g/mol
LogP5.67
Rot. Bonds4

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

(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione (PubChem CID 24888608) has the molecular formula C24H20F7NO3 and a molecular weight of 503.41 g/mol. Its IUPAC name is (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione.

Molecular Properties

Compound Name(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione
PubChem CID24888608
Molecular FormulaC24H20F7NO3
Molecular Weight503.41 g/mol
Exact Mass503.13
IUPAC Name(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione
SMILESC[C@@H](O[C@H]1CN2C(=O)CC(=O)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H20F7NO3/c1-12(14-6-15(23(26,27)28)8-16(7-14)24(29,30)31)35-20-11-32-19(9-18(33)10-21(32)34)22(20)13-2-4-17(25)5-3-13/h2-8,12,19-20,22H,9-11H2,1H3/t12-,19?,20+,22+/m1/s1
InChIKeyJNJZBRVKSWVJRL-WMTJTVLCSA-N
XLogP5.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.41
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione?
The IUPAC name of (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione (CID 24888608) is (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione.
What is the SMILES notation for (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione?
The canonical SMILES for (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione is C[C@@H](O[C@H]1CN2C(=O)CC(=O)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)-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione?
The InChIKey is JNJZBRVKSWVJRL-WMTJTVLCSA-N. The full InChI is InChI=1S/C24H20F7NO3/c1-12(14-6-15(23(26,27)28)8-16(7-14)24(29,30)31)35-20-11-32-19(9-18(33)10-21(32)34)22(20)13-2-4-17(25)5-3-13/h2-8,12,19-20,22H,9-11H2,1H3/t12-,19?,20+,22+/m1/s1.
What are the key properties of (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione?
(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione has a molecular weight of 503.41 g/mol, XLogP of 5.67, 4 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)-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione is sourced from PubChem (CID 24888608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).