8-azabicyclo[3.2.1]octan-3-ylmethyl N-thiophen-2-yl-N-[(2,3,4-trifluorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid

C22H22F6N2O4S — CID 87836038

About 8-azabicyclo[3.2.1]octan-3-ylmethyl N-thiophen-2-yl-N-[(2,3,4-trifluorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid

8-azabicyclo[3.2.1]octan-3-ylmethyl N-thiophen-2-yl-N-[(2,3,4-trifluorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 87836038) has the molecular formula C22H22F6N2O4S and a molecular weight of 524.48 g/mol. Its IUPAC name is 8-azabicyclo[3.2.1]octan-3-ylmethyl N-thiophen-2-yl-N-[(2,3,4-trifluorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 8-azabicyclo[3.2.1]octan-3-ylmethyl N-thiophen-2-yl-N-[(2,3,4-trifluorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid
• PubChem CID: 87836038
• Molecular Formula: C22H22F6N2O4S
• Molecular Weight: 524.48 g/mol
• Exact Mass: 524.12
• IUPAC Name: 8-azabicyclo[3.2.1]octan-3-ylmethyl N-thiophen-2-yl-N-[(2,3,4-trifluorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(OCC1CC2CCC(C1)N2)N(Cc1ccc(F)c(F)c1F)c1cccs1
• InChI: InChI=1S/C20H21F3N2O2S.C2HF3O2/c21-16-6-3-13(18(22)19(16)23)10-25(17-2-1-7-28-17)20(26)27-11-12-8-14-4-5-15(9-12)24-14;3-2(4,5)1(6)7/h1-3,6-7,12,14-15,24H,4-5,8-11H2;(H,6,7)
• InChIKey: BYOBTXRRCJJKAF-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.48
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-azabicyclo[3.2.1]octan-3-ylmethyl N-thiophen-2-yl-N-[(2,3,4-trifluorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid?

The IUPAC name of 8-azabicyclo[3.2.1]octan-3-ylmethyl N-thiophen-2-yl-N-[(2,3,4-trifluorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid (CID 87836038) is 8-azabicyclo[3.2.1]octan-3-ylmethyl N-thiophen-2-yl-N-[(2,3,4-trifluorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 8-azabicyclo[3.2.1]octan-3-ylmethyl N-thiophen-2-yl-N-[(2,3,4-trifluorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid?

The canonical SMILES for 8-azabicyclo[3.2.1]octan-3-ylmethyl N-thiophen-2-yl-N-[(2,3,4-trifluorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(OCC1CC2CCC(C1)N2)N(Cc1ccc(F)c(F)c1F)c1cccs1.

What is the InChIKey of 8-azabicyclo[3.2.1]octan-3-ylmethyl N-thiophen-2-yl-N-[(2,3,4-trifluorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid?

The InChIKey is BYOBTXRRCJJKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O2S.C2HF3O2/c21-16-6-3-13(18(22)19(16)23)10-25(17-2-1-7-28-17)20(26)27-11-12-8-14-4-5-15(9-12)24-14;3-2(4,5)1(6)7/h1-3,6-7,12,14-15,24H,4-5,8-11H2;(H,6,7).

What are the key properties of 8-azabicyclo[3.2.1]octan-3-ylmethyl N-thiophen-2-yl-N-[(2,3,4-trifluorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid?

8-azabicyclo[3.2.1]octan-3-ylmethyl N-thiophen-2-yl-N-[(2,3,4-trifluorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 524.48 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-azabicyclo[3.2.1]octan-3-ylmethyl N-thiophen-2-yl-N-[(2,3,4-trifluorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87836038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).