tert-butyl 4-[[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]methyl]piperidine-1-carboxylate

C32H38F3N3O5S2 — CID 171478804

About tert-butyl 4-[[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 171478804) has the molecular formula C32H38F3N3O5S2 and a molecular weight of 665.80 g/mol. Its IUPAC name is tert-butyl 4-[[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]methyl]piperidine-1-carboxylate
• PubChem CID: 171478804
• Molecular Formula: C32H38F3N3O5S2
• Molecular Weight: 665.80 g/mol
• Exact Mass: 665.22
• IUPAC Name: tert-butyl 4-[[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]methyl]piperidine-1-carboxylate
• SMILES: COc1cc(S(C)(=O)=O)ccc1NCC#Cc1sc2c(NCC3CCN(C(=O)OC(C)(C)C)CC3)cccc2c1CC(F)(F)F
• InChI: InChI=1S/C32H38F3N3O5S2/c1-31(2,3)43-30(39)38-16-13-21(14-17-38)20-37-26-9-6-8-23-24(19-32(33,34)35)28(44-29(23)26)10-7-15-36-25-12-11-22(45(5,40)41)18-27(25)42-4/h6,8-9,11-12,18,21,36-37H,13-17,19-20H2,1-5H3
• InChIKey: KHKJSJUOHTXSBO-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.80
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]methyl]piperidine-1-carboxylate (CID 171478804) is tert-butyl 4-[[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]methyl]piperidine-1-carboxylate is COc1cc(S(C)(=O)=O)ccc1NCC#Cc1sc2c(NCC3CCN(C(=O)OC(C)(C)C)CC3)cccc2c1CC(F)(F)F.

What is the InChIKey of tert-butyl 4-[[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]methyl]piperidine-1-carboxylate?

The InChIKey is KHKJSJUOHTXSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N3O5S2/c1-31(2,3)43-30(39)38-16-13-21(14-17-38)20-37-26-9-6-8-23-24(19-32(33,34)35)28(44-29(23)26)10-7-15-36-25-12-11-22(45(5,40)41)18-27(25)42-4/h6,8-9,11-12,18,21,36-37H,13-17,19-20H2,1-5H3.

What are the key properties of tert-butyl 4-[[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 665.80 g/mol, XLogP of 6.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 171478804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).