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

C30H28F7NO3 — CID 46883824

IUPAC(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(4-hydroxycyclohexen-1-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESC[C@@H](O[C@H]1CN2C(=O)C=C(C3=CCC(O)CC3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H28F7NO3/c1-16(19-10-21(29(32,33)34)14-22(11-19)30(35,36)37)41-26-15-38-25(28(26)18-2-6-23(31)7-3-18)12-20(13-27(38)40)17-4-8-24(39)9-5-17/h2-4,6-7,10-11,13-14,16,24-26,28,39H,5,8-9,12,15H2,1H3/t16-,24?,25?,26+,28+/m1/s1
InChIKeyZAFKYFNYLKNJME-LARMGAJPSA-N
MW583.54 g/mol
LogP7.11
Rot. Bonds5

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

(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(4-hydroxycyclohexen-1-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 46883824) has the molecular formula C30H28F7NO3 and a molecular weight of 583.54 g/mol. Its IUPAC name is (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(4-hydroxycyclohexen-1-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(4-hydroxycyclohexen-1-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID46883824
Molecular FormulaC30H28F7NO3
Molecular Weight583.54 g/mol
Exact Mass583.20
IUPAC Name(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(4-hydroxycyclohexen-1-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESC[C@@H](O[C@H]1CN2C(=O)C=C(C3=CCC(O)CC3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H28F7NO3/c1-16(19-10-21(29(32,33)34)14-22(11-19)30(35,36)37)41-26-15-38-25(28(26)18-2-6-23(31)7-3-18)12-20(13-27(38)40)17-4-8-24(39)9-5-17/h2-4,6-7,10-11,13-14,16,24-26,28,39H,5,8-9,12,15H2,1H3/t16-,24?,25?,26+,28+/m1/s1
InChIKeyZAFKYFNYLKNJME-LARMGAJPSA-N
XLogP7.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.54
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(4-hydroxycyclohexen-1-yl)-2,3,8,8a-tetrahydro-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-(4-hydroxycyclohexen-1-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The IUPAC name of (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(4-hydroxycyclohexen-1-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 46883824) is (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(4-hydroxycyclohexen-1-yl)-2,3,8,8a-tetrahydro-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-(4-hydroxycyclohexen-1-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The canonical SMILES for (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(4-hydroxycyclohexen-1-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one is C[C@@H](O[C@H]1CN2C(=O)C=C(C3=CCC(O)CC3)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-(4-hydroxycyclohexen-1-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is ZAFKYFNYLKNJME-LARMGAJPSA-N. The full InChI is InChI=1S/C30H28F7NO3/c1-16(19-10-21(29(32,33)34)14-22(11-19)30(35,36)37)41-26-15-38-25(28(26)18-2-6-23(31)7-3-18)12-20(13-27(38)40)17-4-8-24(39)9-5-17/h2-4,6-7,10-11,13-14,16,24-26,28,39H,5,8-9,12,15H2,1H3/t16-,24?,25?,26+,28+/m1/s1.
What are the key properties of (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(4-hydroxycyclohexen-1-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(4-hydroxycyclohexen-1-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 583.54 g/mol, XLogP of 7.11, 5 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-(4-hydroxycyclohexen-1-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 46883824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).