tert-butyl N-[(3S)-5,5,7-trifluoro-8-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-oxo-1-[[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate

C32H32F6N6O6S — CID 170787165

About tert-butyl N-[(3S)-5,5,7-trifluoro-8-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-oxo-1-[[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate

tert-butyl N-[(3S)-5,5,7-trifluoro-8-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-oxo-1-[[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate (PubChem CID 170787165) has the molecular formula C32H32F6N6O6S and a molecular weight of 742.70 g/mol. Its IUPAC name is tert-butyl N-[(3S)-5,5,7-trifluoro-8-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-oxo-1-[[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-5,5,7-trifluoro-8-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-oxo-1-[[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate
• PubChem CID: 170787165
• Molecular Formula: C32H32F6N6O6S
• Molecular Weight: 742.70 g/mol
• Exact Mass: 742.20
• IUPAC Name: tert-butyl N-[(3S)-5,5,7-trifluoro-8-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-oxo-1-[[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CC(F)(F)c2cc(F)c(-c3nnc(C(C)(C)S(C)(=O)=O)o3)cc2N(Cc2ccc(-n3cc(C(F)(F)F)cn3)cc2)C1=O
• InChI: InChI=1S/C32H32F6N6O6S/c1-29(2,3)50-28(46)40-23-13-31(34,35)21-12-22(33)20(25-41-42-27(49-25)30(4,5)51(6,47)48)11-24(21)43(26(23)45)15-17-7-9-19(10-8-17)44-16-18(14-39-44)32(36,37)38/h7-12,14,16,23H,13,15H2,1-6H3,(H,40,46)/t23-/m0/s1
• InChIKey: ZZDPOXWZFNZVQU-QHCPKHFHSA-N
• XLogP: 6.28
• TPSA: 149.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.70
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-5,5,7-trifluoro-8-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-oxo-1-[[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-5,5,7-trifluoro-8-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-oxo-1-[[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate (CID 170787165) is tert-butyl N-[(3S)-5,5,7-trifluoro-8-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-oxo-1-[[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-5,5,7-trifluoro-8-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-oxo-1-[[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-5,5,7-trifluoro-8-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-oxo-1-[[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CC(F)(F)c2cc(F)c(-c3nnc(C(C)(C)S(C)(=O)=O)o3)cc2N(Cc2ccc(-n3cc(C(F)(F)F)cn3)cc2)C1=O.

What is the InChIKey of tert-butyl N-[(3S)-5,5,7-trifluoro-8-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-oxo-1-[[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate?

The InChIKey is ZZDPOXWZFNZVQU-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H32F6N6O6S/c1-29(2,3)50-28(46)40-23-13-31(34,35)21-12-22(33)20(25-41-42-27(49-25)30(4,5)51(6,47)48)11-24(21)43(26(23)45)15-17-7-9-19(10-8-17)44-16-18(14-39-44)32(36,37)38/h7-12,14,16,23H,13,15H2,1-6H3,(H,40,46)/t23-/m0/s1.

What are the key properties of tert-butyl N-[(3S)-5,5,7-trifluoro-8-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-oxo-1-[[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate?

tert-butyl N-[(3S)-5,5,7-trifluoro-8-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-oxo-1-[[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate has a molecular weight of 742.70 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-5,5,7-trifluoro-8-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-oxo-1-[[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate is sourced from PubChem (CID 170787165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).