(1S,5S,7R)-N-(2-methylpropyl)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid

C20H27F3N4O6S — CID 155857955

About (1S,5S,7R)-N-(2-methylpropyl)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid

(1S,5S,7R)-N-(2-methylpropyl)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155857955) has the molecular formula C20H27F3N4O6S and a molecular weight of 508.52 g/mol. Its IUPAC name is (1S,5S,7R)-N-(2-methylpropyl)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (1S,5S,7R)-N-(2-methylpropyl)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155857955
• Molecular Formula: C20H27F3N4O6S
• Molecular Weight: 508.52 g/mol
• Exact Mass: 508.16
• IUPAC Name: (1S,5S,7R)-N-(2-methylpropyl)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)CNC(=O)N1C[C@H]2C[C@H]3[C@](C1)(CN(Cc1ccncc1)S3(=O)=O)O2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H26N4O4S.C2HF3O2/c1-13(2)8-20-17(23)21-10-15-7-16-18(11-21,26-15)12-22(27(16,24)25)9-14-3-5-19-6-4-14;3-2(4,5)1(6)7/h3-6,13,15-16H,7-12H2,1-2H3,(H,20,23);(H,6,7)/t15-,16+,18+;/m1./s1
• InChIKey: ZGXCZIJFWFJVHX-ILOWUWAQSA-N
• XLogP: 1.44
• TPSA: 129.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.52
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7R)-N-(2-methylpropyl)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (1S,5S,7R)-N-(2-methylpropyl)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid (CID 155857955) is (1S,5S,7R)-N-(2-methylpropyl)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (1S,5S,7R)-N-(2-methylpropyl)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (1S,5S,7R)-N-(2-methylpropyl)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid is CC(C)CNC(=O)N1C[C@H]2C[C@H]3[C@](C1)(CN(Cc1ccncc1)S3(=O)=O)O2.O=C(O)C(F)(F)F.

What is the InChIKey of (1S,5S,7R)-N-(2-methylpropyl)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is ZGXCZIJFWFJVHX-ILOWUWAQSA-N. The full InChI is InChI=1S/C18H26N4O4S.C2HF3O2/c1-13(2)8-20-17(23)21-10-15-7-16-18(11-21,26-15)12-22(27(16,24)25)9-14-3-5-19-6-4-14;3-2(4,5)1(6)7/h3-6,13,15-16H,7-12H2,1-2H3,(H,20,23);(H,6,7)/t15-,16+,18+;/m1./s1.

What are the key properties of (1S,5S,7R)-N-(2-methylpropyl)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid?

(1S,5S,7R)-N-(2-methylpropyl)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 508.52 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S,7R)-N-(2-methylpropyl)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155857955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).