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

C30H25F7N2O3 — CID 91337556

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

(1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(6-methoxy-3-pyridinyl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 91337556) has the molecular formula C30H25F7N2O3 and a molecular weight of 594.53 g/mol. Its IUPAC name is (1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(6-methoxy-3-pyridinyl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

• Compound Name: (1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(6-methoxy-3-pyridinyl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one
• PubChem CID: 91337556
• Molecular Formula: C30H25F7N2O3
• Molecular Weight: 594.53 g/mol
• Exact Mass: 594.18
• IUPAC Name: (1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(6-methoxy-3-pyridinyl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one
• SMILES: COc1ccc(C2=CC3[C@H](c4ccc(F)cc4)C(O[C@H](C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CN3C(=O)C2)cn1
• InChI: InChI=1S/C30H25F7N2O3/c1-16(19-9-21(29(32,33)34)13-22(10-19)30(35,36)37)42-25-15-39-24(28(25)17-3-6-23(31)7-4-17)11-20(12-27(39)40)18-5-8-26(41-2)38-14-18/h3-11,13-14,16,24-25,28H,12,15H2,1-2H3/t16-,24?,25?,28+/m1/s1
• InChIKey: NLSYEKGDLBWBCQ-IJUWGWKQSA-N
• XLogP: 7.20
• TPSA: 51.66 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.53
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(6-methoxy-3-pyridinyl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one?

The IUPAC name of (1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(6-methoxy-3-pyridinyl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one (CID 91337556) is (1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(6-methoxy-3-pyridinyl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one.

What is the SMILES notation for (1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(6-methoxy-3-pyridinyl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one?

The canonical SMILES for (1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(6-methoxy-3-pyridinyl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one is COc1ccc(C2=CC3[C@H](c4ccc(F)cc4)C(O[C@H](C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CN3C(=O)C2)cn1.

What is the InChIKey of (1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(6-methoxy-3-pyridinyl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one?

The InChIKey is NLSYEKGDLBWBCQ-IJUWGWKQSA-N. The full InChI is InChI=1S/C30H25F7N2O3/c1-16(19-9-21(29(32,33)34)13-22(10-19)30(35,36)37)42-25-15-39-24(28(25)17-3-6-23(31)7-4-17)11-20(12-27(39)40)18-5-8-26(41-2)38-14-18/h3-11,13-14,16,24-25,28H,12,15H2,1-2H3/t16-,24?,25?,28+/m1/s1.

What are the key properties of (1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(6-methoxy-3-pyridinyl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one?

(1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(6-methoxy-3-pyridinyl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 594.53 g/mol, XLogP of 7.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(6-methoxy-3-pyridinyl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 91337556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).