(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

C24H22F7NO3 — CID 89135475

IUPAC(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESC[C@@H](O[C@H]1CN2C(=O)CCC(O)C2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H22F7NO3/c1-12(14-8-15(23(26,27)28)10-16(9-14)24(29,30)31)35-19-11-32-20(34)7-6-18(33)22(32)21(19)13-2-4-17(25)5-3-13/h2-5,8-10,12,18-19,21-22,33H,6-7,11H2,1H3/t12-,18?,19+,21-,22?/m1/s1
InChIKeyQYPXWCRGKWFVSN-DQNAFKRDSA-N
MW505.43 g/mol
LogP5.46
Rot. Bonds4

About (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 89135475) has the molecular formula C24H22F7NO3 and a molecular weight of 505.43 g/mol. Its IUPAC name is (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
PubChem CID89135475
Molecular FormulaC24H22F7NO3
Molecular Weight505.43 g/mol
Exact Mass505.15
IUPAC Name(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESC[C@@H](O[C@H]1CN2C(=O)CCC(O)C2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H22F7NO3/c1-12(14-8-15(23(26,27)28)10-16(9-14)24(29,30)31)35-19-11-32-20(34)7-6-18(33)22(32)21(19)13-2-4-17(25)5-3-13/h2-5,8-10,12,18-19,21-22,33H,6-7,11H2,1H3/t12-,18?,19+,21-,22?/m1/s1
InChIKeyQYPXWCRGKWFVSN-DQNAFKRDSA-N
XLogP5.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.43
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one 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)-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The IUPAC name of (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 89135475) is (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.
What is the SMILES notation for (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The canonical SMILES for (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is C[C@@H](O[C@H]1CN2C(=O)CCC(O)C2[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)-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The InChIKey is QYPXWCRGKWFVSN-DQNAFKRDSA-N. The full InChI is InChI=1S/C24H22F7NO3/c1-12(14-8-15(23(26,27)28)10-16(9-14)24(29,30)31)35-19-11-32-20(34)7-6-18(33)22(32)21(19)13-2-4-17(25)5-3-13/h2-5,8-10,12,18-19,21-22,33H,6-7,11H2,1H3/t12-,18?,19+,21-,22?/m1/s1.
What are the key properties of (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 505.43 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 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)-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 89135475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).