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

C24H22F7NO3 — CID 24888607

IUPAC(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
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/C24H22F7NO3/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/h2-8,12,18-20,22,33H,9-11H2,1H3/t12-,18?,19?,20+,22+/m1/s1
InChIKeyJEVFZORICHGPFU-YHFVLVFFSA-N
MW505.43 g/mol
LogP5.46
Rot. Bonds4

About (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-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)-7-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 24888607) 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)-7-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)-7-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
PubChem CID24888607
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)-7-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
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/C24H22F7NO3/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/h2-8,12,18-20,22,33H,9-11H2,1H3/t12-,18?,19?,20+,22+/m1/s1
InChIKeyJEVFZORICHGPFU-YHFVLVFFSA-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)-7-hydroxy-2,3,6,7,8,8a-hexahydro-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-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)-7-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 24888607) is (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-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)-7-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)-7-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one 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)-7-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The InChIKey is JEVFZORICHGPFU-YHFVLVFFSA-N. The full InChI is InChI=1S/C24H22F7NO3/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/h2-8,12,18-20,22,33H,9-11H2,1H3/t12-,18?,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)-7-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)-7-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)-7-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 24888607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).