N-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]propan-2-yl]acetamide;fluorobenzene

C28H31F7N2O3 — CID 143583522

About N-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]propan-2-yl]acetamide;fluorobenzene

N-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]propan-2-yl]acetamide;fluorobenzene (PubChem CID 143583522) has the molecular formula C28H31F7N2O3 and a molecular weight of 576.55 g/mol. Its IUPAC name is N-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]propan-2-yl]acetamide;fluorobenzene.

Molecular Properties

• Compound Name: N-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]propan-2-yl]acetamide;fluorobenzene
• PubChem CID: 143583522
• Molecular Formula: C28H31F7N2O3
• Molecular Weight: 576.55 g/mol
• Exact Mass: 576.22
• IUPAC Name: N-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]propan-2-yl]acetamide;fluorobenzene
• SMILES: CC(=O)NC(C)(C)C1CC(=O)N2CC(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2C1.Fc1ccccc1
• InChI: InChI=1S/C22H26F6N2O3.C6H5F/c1-12(31)29-20(2,3)14-7-17-9-18(10-30(17)19(32)8-14)33-11-13-4-15(21(23,24)25)6-16(5-13)22(26,27)28;7-6-4-2-1-3-5-6/h4-6,14,17-18H,7-11H2,1-3H3,(H,29,31);1-5H
• InChIKey: GIAIDCNWVOSWPP-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.55
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]propan-2-yl]acetamide;fluorobenzene?

The IUPAC name of N-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]propan-2-yl]acetamide;fluorobenzene (CID 143583522) is N-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]propan-2-yl]acetamide;fluorobenzene.

What is the SMILES notation for N-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]propan-2-yl]acetamide;fluorobenzene?

The canonical SMILES for N-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]propan-2-yl]acetamide;fluorobenzene is CC(=O)NC(C)(C)C1CC(=O)N2CC(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2C1.Fc1ccccc1.

What is the InChIKey of N-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]propan-2-yl]acetamide;fluorobenzene?

The InChIKey is GIAIDCNWVOSWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F6N2O3.C6H5F/c1-12(31)29-20(2,3)14-7-17-9-18(10-30(17)19(32)8-14)33-11-13-4-15(21(23,24)25)6-16(5-13)22(26,27)28;7-6-4-2-1-3-5-6/h4-6,14,17-18H,7-11H2,1-3H3,(H,29,31);1-5H.

What are the key properties of N-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]propan-2-yl]acetamide;fluorobenzene?

N-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]propan-2-yl]acetamide;fluorobenzene has a molecular weight of 576.55 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]propan-2-yl]acetamide;fluorobenzene is sourced from PubChem (CID 143583522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).