lithium;1-chloro-2-(trifluoromethyl)benzene-3-ide;3-[5-ethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methanidylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane

C28H34ClF3LiN5O-2 — CID 163222822

About lithium;1-chloro-2-(trifluoromethyl)benzene-3-ide;3-[5-ethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methanidylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane

lithium;1-chloro-2-(trifluoromethyl)benzene-3-ide;3-[5-ethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methanidylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane (PubChem CID 163222822) has the molecular formula C28H34ClF3LiN5O-2 and a molecular weight of 556.00 g/mol. Its IUPAC name is lithium;1-chloro-2-(trifluoromethyl)benzene-3-ide;3-[5-ethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methanidylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

• Compound Name: lithium;1-chloro-2-(trifluoromethyl)benzene-3-ide;3-[5-ethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methanidylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane
• PubChem CID: 163222822
• Molecular Formula: C28H34ClF3LiN5O-2
• Molecular Weight: 556.00 g/mol
• Exact Mass: 555.26
• IUPAC Name: lithium;1-chloro-2-(trifluoromethyl)benzene-3-ide;3-[5-ethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methanidylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane
• SMILES: FC(F)(F)c1[c-]cccc1Cl.[CH2-]Cc1c([CH2-])nc(OCC23CCCN2CCC3)nc1N1CC2CCC(C1)N2.[Li+]
• InChI: InChI=1S/C21H31N5O.C7H3ClF3.Li/c1-3-18-15(2)22-20(27-14-21-8-4-10-26(21)11-5-9-21)24-19(18)25-12-16-6-7-17(13-25)23-16;8-6-4-2-1-3-5(6)7(9,10)11;/h16-17,23H,1-14H2;1-2,4H;/q-2;-1;+1
• InChIKey: FVDNWSVJTLQSAZ-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 53.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.00
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;1-chloro-2-(trifluoromethyl)benzene-3-ide;3-[5-ethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methanidylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane?

The IUPAC name of lithium;1-chloro-2-(trifluoromethyl)benzene-3-ide;3-[5-ethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methanidylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane (CID 163222822) is lithium;1-chloro-2-(trifluoromethyl)benzene-3-ide;3-[5-ethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methanidylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane.

What is the SMILES notation for lithium;1-chloro-2-(trifluoromethyl)benzene-3-ide;3-[5-ethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methanidylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane?

The canonical SMILES for lithium;1-chloro-2-(trifluoromethyl)benzene-3-ide;3-[5-ethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methanidylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane is FC(F)(F)c1[c-]cccc1Cl.[CH2-]Cc1c([CH2-])nc(OCC23CCCN2CCC3)nc1N1CC2CCC(C1)N2.[Li+].

What is the InChIKey of lithium;1-chloro-2-(trifluoromethyl)benzene-3-ide;3-[5-ethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methanidylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane?

The InChIKey is FVDNWSVJTLQSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O.C7H3ClF3.Li/c1-3-18-15(2)22-20(27-14-21-8-4-10-26(21)11-5-9-21)24-19(18)25-12-16-6-7-17(13-25)23-16;8-6-4-2-1-3-5(6)7(9,10)11;/h16-17,23H,1-14H2;1-2,4H;/q-2;-1;+1.

What are the key properties of lithium;1-chloro-2-(trifluoromethyl)benzene-3-ide;3-[5-ethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methanidylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane?

lithium;1-chloro-2-(trifluoromethyl)benzene-3-ide;3-[5-ethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methanidylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 556.00 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;1-chloro-2-(trifluoromethyl)benzene-3-ide;3-[5-ethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methanidylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 163222822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).