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

C29H29F7N2O4 — CID 87675158

About (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(morpholine-4-carbonyl)-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-(morpholine-4-carbonyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 87675158) has the molecular formula C29H29F7N2O4 and a molecular weight of 602.55 g/mol. Its IUPAC name is (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(morpholine-4-carbonyl)-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-(morpholine-4-carbonyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
• PubChem CID: 87675158
• Molecular Formula: C29H29F7N2O4
• Molecular Weight: 602.55 g/mol
• Exact Mass: 602.20
• IUPAC Name: (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(morpholine-4-carbonyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
• SMILES: C[C@@H](O[C@H]1CN2C(=O)CC(C(=O)N3CCOCC3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H29F7N2O4/c1-16(18-10-20(28(31,32)33)14-21(11-18)29(34,35)36)42-24-15-38-23(26(24)17-2-4-22(30)5-3-17)12-19(13-25(38)39)27(40)37-6-8-41-9-7-37/h2-5,10-11,14,16,19,23-24,26H,6-9,12-13,15H2,1H3/t16-,19?,23+,24+,26+/m1/s1
• InChIKey: XYFWTCZHRAIAHQ-QGTHJSKHSA-N
• XLogP: 5.57
• TPSA: 59.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.55
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(morpholine-4-carbonyl)-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-(morpholine-4-carbonyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 87675158) is (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(morpholine-4-carbonyl)-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-(morpholine-4-carbonyl)-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-(morpholine-4-carbonyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is C[C@@H](O[C@H]1CN2C(=O)CC(C(=O)N3CCOCC3)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]-1-(4-fluorophenyl)-7-(morpholine-4-carbonyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?

The InChIKey is XYFWTCZHRAIAHQ-QGTHJSKHSA-N. The full InChI is InChI=1S/C29H29F7N2O4/c1-16(18-10-20(28(31,32)33)14-21(11-18)29(34,35)36)42-24-15-38-23(26(24)17-2-4-22(30)5-3-17)12-19(13-25(38)39)27(40)37-6-8-41-9-7-37/h2-5,10-11,14,16,19,23-24,26H,6-9,12-13,15H2,1H3/t16-,19?,23+,24+,26+/m1/s1.

What are the key properties of (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(morpholine-4-carbonyl)-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-(morpholine-4-carbonyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 602.55 g/mol, XLogP of 5.57, 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]-1-(4-fluorophenyl)-7-(morpholine-4-carbonyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 87675158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).