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

C25H24F7NO2 — CID 153130247

IUPAC(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCC1CC(=O)N2C[C@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3)[C@@H]2C1
InChIInChI=1S/C25H24F7NO2/c1-13-7-20-23(15-3-5-19(26)6-4-15)21(12-33(20)22(34)8-13)35-14(2)16-9-17(24(27,28)29)11-18(10-16)25(30,31)32/h3-6,9-11,13-14,20-21,23H,7-8,12H2,1-2H3/t13?,14-,20+,21+,23+/m1/s1
InChIKeyVWOYGJWZTSKHHE-FCBMVELHSA-N
MW503.46 g/mol
LogP6.73
Rot. Bonds4

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

(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 153130247) has the molecular formula C25H24F7NO2 and a molecular weight of 503.46 g/mol. Its IUPAC name is (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
PubChem CID153130247
Molecular FormulaC25H24F7NO2
Molecular Weight503.46 g/mol
Exact Mass503.17
IUPAC Name(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCC1CC(=O)N2C[C@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3)[C@@H]2C1
InChIInChI=1S/C25H24F7NO2/c1-13-7-20-23(15-3-5-19(26)6-4-15)21(12-33(20)22(34)8-13)35-14(2)16-9-17(24(27,28)29)11-18(10-16)25(30,31)32/h3-6,9-11,13-14,20-21,23H,7-8,12H2,1-2H3/t13?,14-,20+,21+,23+/m1/s1
InChIKeyVWOYGJWZTSKHHE-FCBMVELHSA-N
XLogP6.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.46
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-methyl-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,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The IUPAC name of (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 153130247) is (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.
What is the SMILES notation for (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The canonical SMILES for (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is CC1CC(=O)N2C[C@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3)[C@@H]2C1.
What is the InChIKey of (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The InChIKey is VWOYGJWZTSKHHE-FCBMVELHSA-N. The full InChI is InChI=1S/C25H24F7NO2/c1-13-7-20-23(15-3-5-19(26)6-4-15)21(12-33(20)22(34)8-13)35-14(2)16-9-17(24(27,28)29)11-18(10-16)25(30,31)32/h3-6,9-11,13-14,20-21,23H,7-8,12H2,1-2H3/t13?,14-,20+,21+,23+/m1/s1.
What are the key properties of (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 503.46 g/mol, XLogP of 6.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 153130247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).