N-[[3-[4-[[(3S)-3-fluoro-1-methylpiperidin-4-ylidene]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylimidazole-4-carboxamide

C26H28F4N8O2 — CID 167291305

About N-[[3-[4-[[(3S)-3-fluoro-1-methylpiperidin-4-ylidene]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylimidazole-4-carboxamide

N-[[3-[4-[[(3S)-3-fluoro-1-methylpiperidin-4-ylidene]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylimidazole-4-carboxamide (PubChem CID 167291305) has the molecular formula C26H28F4N8O2 and a molecular weight of 560.56 g/mol. Its IUPAC name is N-[[3-[4-[[(3S)-3-fluoro-1-methylpiperidin-4-ylidene]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylimidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[4-[[(3S)-3-fluoro-1-methylpiperidin-4-ylidene]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylimidazole-4-carboxamide
• PubChem CID: 167291305
• Molecular Formula: C26H28F4N8O2
• Molecular Weight: 560.56 g/mol
• Exact Mass: 560.23
• IUPAC Name: N-[[3-[4-[[(3S)-3-fluoro-1-methylpiperidin-4-ylidene]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylimidazole-4-carboxamide
• SMILES: CC(C)n1cncc1C(=O)NCc1nc(-c2cc3c(/N=C4/CCN(C)C[C@@H]4F)cccc3n2CC(F)(F)F)no1
• InChI: InChI=1S/C26H28F4N8O2/c1-15(2)38-14-31-10-22(38)25(39)32-11-23-34-24(35-40-23)21-9-16-18(33-19-7-8-36(3)12-17(19)27)5-4-6-20(16)37(21)13-26(28,29)30/h4-6,9-10,14-15,17H,7-8,11-13H2,1-3H3,(H,32,39)/b33-19-/t17-/m0/s1
• InChIKey: DEFQNXKNMHJRLI-QTFRJLGRSA-N
• XLogP: 4.71
• TPSA: 106.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.56
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[[(3S)-3-fluoro-1-methylpiperidin-4-ylidene]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylimidazole-4-carboxamide?

The IUPAC name of N-[[3-[4-[[(3S)-3-fluoro-1-methylpiperidin-4-ylidene]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylimidazole-4-carboxamide (CID 167291305) is N-[[3-[4-[[(3S)-3-fluoro-1-methylpiperidin-4-ylidene]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylimidazole-4-carboxamide.

What is the SMILES notation for N-[[3-[4-[[(3S)-3-fluoro-1-methylpiperidin-4-ylidene]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylimidazole-4-carboxamide?

The canonical SMILES for N-[[3-[4-[[(3S)-3-fluoro-1-methylpiperidin-4-ylidene]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylimidazole-4-carboxamide is CC(C)n1cncc1C(=O)NCc1nc(-c2cc3c(/N=C4/CCN(C)C[C@@H]4F)cccc3n2CC(F)(F)F)no1.

What is the InChIKey of N-[[3-[4-[[(3S)-3-fluoro-1-methylpiperidin-4-ylidene]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylimidazole-4-carboxamide?

The InChIKey is DEFQNXKNMHJRLI-QTFRJLGRSA-N. The full InChI is InChI=1S/C26H28F4N8O2/c1-15(2)38-14-31-10-22(38)25(39)32-11-23-34-24(35-40-23)21-9-16-18(33-19-7-8-36(3)12-17(19)27)5-4-6-20(16)37(21)13-26(28,29)30/h4-6,9-10,14-15,17H,7-8,11-13H2,1-3H3,(H,32,39)/b33-19-/t17-/m0/s1.

What are the key properties of N-[[3-[4-[[(3S)-3-fluoro-1-methylpiperidin-4-ylidene]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylimidazole-4-carboxamide?

N-[[3-[4-[[(3S)-3-fluoro-1-methylpiperidin-4-ylidene]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylimidazole-4-carboxamide has a molecular weight of 560.56 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[[(3S)-3-fluoro-1-methylpiperidin-4-ylidene]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylimidazole-4-carboxamide is sourced from PubChem (CID 167291305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).