tert-butyl N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-N-[[3-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]carbamate

C29H33F3N2O3S — CID 59178593

About tert-butyl N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-N-[[3-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]carbamate

tert-butyl N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-N-[[3-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]carbamate (PubChem CID 59178593) has the molecular formula C29H33F3N2O3S and a molecular weight of 546.66 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-N-[[3-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-N-[[3-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]carbamate
• PubChem CID: 59178593
• Molecular Formula: C29H33F3N2O3S
• Molecular Weight: 546.66 g/mol
• Exact Mass: 546.22
• IUPAC Name: tert-butyl N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-N-[[3-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]carbamate
• SMILES: C[C@H](c1csc2ccccc12)N(CC1CCN(C(=O)C(F)(F)F)CC1c1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H33F3N2O3S/c1-19(24-18-38-25-13-9-8-12-22(24)25)34(27(36)37-28(2,3)4)16-21-14-15-33(26(35)29(30,31)32)17-23(21)20-10-6-5-7-11-20/h5-13,18-19,21,23H,14-17H2,1-4H3/t19-,21?,23?/m1/s1
• InChIKey: BPKRPIJHTPDICM-VWRAKTAISA-N
• XLogP: 7.39
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.66
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-N-[[3-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-N-[[3-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]carbamate (CID 59178593) is tert-butyl N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-N-[[3-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-N-[[3-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-N-[[3-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]carbamate is C[C@H](c1csc2ccccc12)N(CC1CCN(C(=O)C(F)(F)F)CC1c1ccccc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-N-[[3-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]carbamate?

The InChIKey is BPKRPIJHTPDICM-VWRAKTAISA-N. The full InChI is InChI=1S/C29H33F3N2O3S/c1-19(24-18-38-25-13-9-8-12-22(24)25)34(27(36)37-28(2,3)4)16-21-14-15-33(26(35)29(30,31)32)17-23(21)20-10-6-5-7-11-20/h5-13,18-19,21,23H,14-17H2,1-4H3/t19-,21?,23?/m1/s1.

What are the key properties of tert-butyl N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-N-[[3-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]carbamate?

tert-butyl N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-N-[[3-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]carbamate has a molecular weight of 546.66 g/mol, XLogP of 7.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-N-[[3-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 59178593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).