(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one

C32H30F7NO4 — CID 143583494

About (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one

(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 143583494) has the molecular formula C32H30F7NO4 and a molecular weight of 625.58 g/mol. Its IUPAC name is (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

• Compound Name: (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
• PubChem CID: 143583494
• Molecular Formula: C32H30F7NO4
• Molecular Weight: 625.58 g/mol
• Exact Mass: 625.21
• IUPAC Name: (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
• SMILES: C[C@@H](O[C@H]1CN2C(=O)C=C(C3=CCC4(CC3)OCCO4)CC2C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C32H30F7NO4/c1-18(21-12-23(31(34,35)36)16-24(13-21)32(37,38)39)44-27-17-40-26(29(27)20-2-4-25(33)5-3-20)14-22(15-28(40)41)19-6-8-30(9-7-19)42-10-11-43-30/h2-6,12-13,15-16,18,26-27,29H,7-11,14,17H2,1H3/t18-,26?,27+,29?/m1/s1
• InChIKey: ZZVBQLAUOHRWIW-YQLHRJMSSA-N
• XLogP: 7.49
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.58
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?

The IUPAC name of (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 143583494) is (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

What is the SMILES notation for (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?

The canonical SMILES for (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one is C[C@@H](O[C@H]1CN2C(=O)C=C(C3=CCC4(CC3)OCCO4)CC2C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?

The InChIKey is ZZVBQLAUOHRWIW-YQLHRJMSSA-N. The full InChI is InChI=1S/C32H30F7NO4/c1-18(21-12-23(31(34,35)36)16-24(13-21)32(37,38)39)44-27-17-40-26(29(27)20-2-4-25(33)5-3-20)14-22(15-28(40)41)19-6-8-30(9-7-19)42-10-11-43-30/h2-6,12-13,15-16,18,26-27,29H,7-11,14,17H2,1H3/t18-,26?,27+,29?/m1/s1.

What are the key properties of (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?

(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 625.58 g/mol, XLogP of 7.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 143583494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).