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

C25H24F7NO3 — CID 143583463

IUPAC(8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-6-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESC[C@@H](OC1CN2C(=O)C(CO)CC[C@H]2C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H24F7NO3/c1-13(16-8-17(24(27,28)29)10-18(9-16)25(30,31)32)36-21-11-33-20(7-4-15(12-34)23(33)35)22(21)14-2-5-19(26)6-3-14/h2-3,5-6,8-10,13,15,20-22,34H,4,7,11-12H2,1H3/t13-,15?,20+,21?,22?/m1/s1
InChIKeyNQSPXCOKDLZOTL-WOEPMEEFSA-N
MW519.46 g/mol
LogP5.71
Rot. Bonds5

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

(8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-6-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 143583463) has the molecular formula C25H24F7NO3 and a molecular weight of 519.46 g/mol. Its IUPAC name is (8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-6-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-6-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
PubChem CID143583463
Molecular FormulaC25H24F7NO3
Molecular Weight519.46 g/mol
Exact Mass519.16
IUPAC Name(8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-6-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESC[C@@H](OC1CN2C(=O)C(CO)CC[C@H]2C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H24F7NO3/c1-13(16-8-17(24(27,28)29)10-18(9-16)25(30,31)32)36-21-11-33-20(7-4-15(12-34)23(33)35)22(21)14-2-5-19(26)6-3-14/h2-3,5-6,8-10,13,15,20-22,34H,4,7,11-12H2,1H3/t13-,15?,20+,21?,22?/m1/s1
InChIKeyNQSPXCOKDLZOTL-WOEPMEEFSA-N
XLogP5.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.46
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-6-(hydroxymethyl)-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 (8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-6-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The IUPAC name of (8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-6-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 143583463) is (8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-6-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.
What is the SMILES notation for (8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-6-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The canonical SMILES for (8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-6-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is C[C@@H](OC1CN2C(=O)C(CO)CC[C@H]2C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-6-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The InChIKey is NQSPXCOKDLZOTL-WOEPMEEFSA-N. The full InChI is InChI=1S/C25H24F7NO3/c1-13(16-8-17(24(27,28)29)10-18(9-16)25(30,31)32)36-21-11-33-20(7-4-15(12-34)23(33)35)22(21)14-2-5-19(26)6-3-14/h2-3,5-6,8-10,13,15,20-22,34H,4,7,11-12H2,1H3/t13-,15?,20+,21?,22?/m1/s1.
What are the key properties of (8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-6-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
(8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-6-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 519.46 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-6-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 143583463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).