(1,1,1-trifluoro-2-methylpropan-2-yl) N-(4-bromo-2-pyridinyl)-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]carbamate

C23H24BrF3N4O3 — CID 155064322

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-(4-bromo-2-pyridinyl)-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-(4-bromo-2-pyridinyl)-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]carbamate (PubChem CID 155064322) has the molecular formula C23H24BrF3N4O3 and a molecular weight of 541.37 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-(4-bromo-2-pyridinyl)-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-(4-bromo-2-pyridinyl)-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]carbamate
• PubChem CID: 155064322
• Molecular Formula: C23H24BrF3N4O3
• Molecular Weight: 541.37 g/mol
• Exact Mass: 540.10
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-(4-bromo-2-pyridinyl)-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]carbamate
• SMILES: CC(C)(OC(=O)N(CC12CCC(c3nc(C4CC4)no3)=C(C1)C2)c1cc(Br)ccn1)C(F)(F)F
• InChI: InChI=1S/C23H24BrF3N4O3/c1-21(2,23(25,26)27)33-20(32)31(17-9-15(24)6-8-28-17)12-22-7-5-16(14(10-22)11-22)19-29-18(30-34-19)13-3-4-13/h6,8-9,13H,3-5,7,10-12H2,1-2H3
• InChIKey: BDZFAMMBCSAQMO-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 81.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.37
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-(4-bromo-2-pyridinyl)-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-(4-bromo-2-pyridinyl)-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]carbamate (CID 155064322) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-(4-bromo-2-pyridinyl)-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-(4-bromo-2-pyridinyl)-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-(4-bromo-2-pyridinyl)-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]carbamate is CC(C)(OC(=O)N(CC12CCC(c3nc(C4CC4)no3)=C(C1)C2)c1cc(Br)ccn1)C(F)(F)F.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-(4-bromo-2-pyridinyl)-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]carbamate?

The InChIKey is BDZFAMMBCSAQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrF3N4O3/c1-21(2,23(25,26)27)33-20(32)31(17-9-15(24)6-8-28-17)12-22-7-5-16(14(10-22)11-22)19-29-18(30-34-19)13-3-4-13/h6,8-9,13H,3-5,7,10-12H2,1-2H3.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-(4-bromo-2-pyridinyl)-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-(4-bromo-2-pyridinyl)-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]carbamate has a molecular weight of 541.37 g/mol, XLogP of 6.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-(4-bromo-2-pyridinyl)-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]carbamate is sourced from PubChem (CID 155064322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).