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

C19H20F6N4O4S — CID 151854375

IUPAC[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[2-(trifluoromethoxy)ethyl]carbamate
SMILESCNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(OC(=O)NCCOC(F)(F)F)CC3)nc12
InChIInChI=1S/C19H20F6N4O4S/c1-26-16(30)11-9-34-15-12(18(20,21)22)8-13(28-14(11)15)29-5-2-10(3-6-29)33-17(31)27-4-7-32-19(23,24)25/h8-10H,2-7H2,1H3,(H,26,30)(H,27,31)
InChIKeySJJDTGLKXUPVFE-UHFFFAOYSA-N
MW514.45 g/mol
LogP3.91
Rot. Bonds6

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

[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[2-(trifluoromethoxy)ethyl]carbamate (PubChem CID 151854375) has the molecular formula C19H20F6N4O4S and a molecular weight of 514.45 g/mol. Its IUPAC name is [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[2-(trifluoromethoxy)ethyl]carbamate.

Molecular Properties

Compound Name[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[2-(trifluoromethoxy)ethyl]carbamate
PubChem CID151854375
Molecular FormulaC19H20F6N4O4S
Molecular Weight514.45 g/mol
Exact Mass514.11
IUPAC Name[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[2-(trifluoromethoxy)ethyl]carbamate
SMILESCNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(OC(=O)NCCOC(F)(F)F)CC3)nc12
InChIInChI=1S/C19H20F6N4O4S/c1-26-16(30)11-9-34-15-12(18(20,21)22)8-13(28-14(11)15)29-5-2-10(3-6-29)33-17(31)27-4-7-32-19(23,24)25/h8-10H,2-7H2,1H3,(H,26,30)(H,27,31)
InChIKeySJJDTGLKXUPVFE-UHFFFAOYSA-N
XLogP3.91
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.45
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[2-(trifluoromethoxy)ethyl]carbamate?
The IUPAC name of [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[2-(trifluoromethoxy)ethyl]carbamate (CID 151854375) is [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 [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[2-(trifluoromethoxy)ethyl]carbamate?
The canonical SMILES for [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(N3CCC(OC(=O)NCCOC(F)(F)F)CC3)nc12.
What is the InChIKey of [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[2-(trifluoromethoxy)ethyl]carbamate?
The InChIKey is SJJDTGLKXUPVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F6N4O4S/c1-26-16(30)11-9-34-15-12(18(20,21)22)8-13(28-14(11)15)29-5-2-10(3-6-29)33-17(31)27-4-7-32-19(23,24)25/h8-10H,2-7H2,1H3,(H,26,30)(H,27,31).
What are the key properties of [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[2-(trifluoromethoxy)ethyl]carbamate?
[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 514.45 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 151854375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).