[(3R,4R)-3-fluoro-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[2-(trifluoromethoxy)ethyl]carbamate

C19H19F7N4O4S — CID 156902065

About [(3R,4R)-3-fluoro-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[2-(trifluoromethoxy)ethyl]carbamate

[(3R,4R)-3-fluoro-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[2-(trifluoromethoxy)ethyl]carbamate (PubChem CID 156902065) has the molecular formula C19H19F7N4O4S and a molecular weight of 532.44 g/mol. Its IUPAC name is [(3R,4R)-3-fluoro-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[2-(trifluoromethoxy)ethyl]carbamate.

Molecular Properties

• Compound Name: [(3R,4R)-3-fluoro-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[2-(trifluoromethoxy)ethyl]carbamate
• PubChem CID: 156902065
• Molecular Formula: C19H19F7N4O4S
• Molecular Weight: 532.44 g/mol
• Exact Mass: 532.10
• IUPAC Name: [(3R,4R)-3-fluoro-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[2-(trifluoromethoxy)ethyl]carbamate
• SMILES: CNC(=O)c1csc2c(C(F)(F)F)cc(N3CC[C@@H](OC(=O)NCCOC(F)(F)F)[C@H](F)C3)nc12
• InChI: InChI=1S/C19H19F7N4O4S/c1-27-16(31)9-8-35-15-10(18(21,22)23)6-13(29-14(9)15)30-4-2-12(11(20)7-30)34-17(32)28-3-5-33-19(24,25)26/h6,8,11-12H,2-5,7H2,1H3,(H,27,31)(H,28,32)/t11-,12-/m1/s1
• InChIKey: VQAXWDGLCCXTBX-VXGBXAGGSA-N
• XLogP: 3.85
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.44
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-fluoro-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[2-(trifluoromethoxy)ethyl]carbamate?

The IUPAC name of [(3R,4R)-3-fluoro-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[2-(trifluoromethoxy)ethyl]carbamate (CID 156902065) is [(3R,4R)-3-fluoro-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[2-(trifluoromethoxy)ethyl]carbamate.

What is the SMILES notation for [(3R,4R)-3-fluoro-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[2-(trifluoromethoxy)ethyl]carbamate?

The canonical SMILES for [(3R,4R)-3-fluoro-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[2-(trifluoromethoxy)ethyl]carbamate is CNC(=O)c1csc2c(C(F)(F)F)cc(N3CC[C@@H](OC(=O)NCCOC(F)(F)F)[C@H](F)C3)nc12.

What is the InChIKey of [(3R,4R)-3-fluoro-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[2-(trifluoromethoxy)ethyl]carbamate?

The InChIKey is VQAXWDGLCCXTBX-VXGBXAGGSA-N. The full InChI is InChI=1S/C19H19F7N4O4S/c1-27-16(31)9-8-35-15-10(18(21,22)23)6-13(29-14(9)15)30-4-2-12(11(20)7-30)34-17(32)28-3-5-33-19(24,25)26/h6,8,11-12H,2-5,7H2,1H3,(H,27,31)(H,28,32)/t11-,12-/m1/s1.

What are the key properties of [(3R,4R)-3-fluoro-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[2-(trifluoromethoxy)ethyl]carbamate?

[(3R,4R)-3-fluoro-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[2-(trifluoromethoxy)ethyl]carbamate has a molecular weight of 532.44 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R)-3-fluoro-1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[2-(trifluoromethoxy)ethyl]carbamate is sourced from PubChem (CID 156902065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).