(1S,2R,8aS)-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 86636010

IUPAC(1S,2R,8aS)-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
SMILESC[C@@H](O[C@H]1CN2C(=O)C=C(C3=CCC4(CC3)OCCO4)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=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
InChIKeyZZVBQLAUOHRWIW-XHAZDJPGSA-N
MW625.58 g/mol
LogP7.49
Rot. Bonds5

About (1S,2R,8aS)-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

(1S,2R,8aS)-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 86636010) has the molecular formula C32H30F7NO4 and a molecular weight of 625.58 g/mol. Its IUPAC name is (1S,2R,8aS)-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(1S,2R,8aS)-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 CID86636010
Molecular FormulaC32H30F7NO4
Molecular Weight625.58 g/mol
Exact Mass625.21
IUPAC Name(1S,2R,8aS)-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
SMILESC[C@@H](O[C@H]1CN2C(=O)C=C(C3=CCC4(CC3)OCCO4)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=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
InChIKeyZZVBQLAUOHRWIW-XHAZDJPGSA-N
XLogP7.49
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.58
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,2R,8aS)-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 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]-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 (1S,2R,8aS)-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 86636010) is (1S,2R,8aS)-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 (1S,2R,8aS)-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 (1S,2R,8aS)-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)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (1S,2R,8aS)-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-XHAZDJPGSA-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 (1S,2R,8aS)-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?
(1S,2R,8aS)-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 (1S,2R,8aS)-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 86636010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).