N-[3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-2-pyridinyl]benzamide

C26H22ClF3N8O3 — CID 142564360

About N-[3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-2-pyridinyl]benzamide

N-[3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-2-pyridinyl]benzamide (PubChem CID 142564360) has the molecular formula C26H22ClF3N8O3 and a molecular weight of 586.96 g/mol. Its IUPAC name is N-[3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-[3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-2-pyridinyl]benzamide
• PubChem CID: 142564360
• Molecular Formula: C26H22ClF3N8O3
• Molecular Weight: 586.96 g/mol
• Exact Mass: 586.15
• IUPAC Name: N-[3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-2-pyridinyl]benzamide
• SMILES: [H]/N=C(\c1ccc(Cl)cc1)N(C[C@H](O)C(F)(F)F)C(=O)NCc1ncn(-c2cccnc2NC(=O)c2ccccc2)n1
• InChI: InChI=1S/C26H22ClF3N8O3/c27-18-10-8-16(9-11-18)22(31)37(14-20(39)26(28,29)30)25(41)33-13-21-34-15-38(36-21)19-7-4-12-32-23(19)35-24(40)17-5-2-1-3-6-17/h1-12,15,20,31,39H,13-14H2,(H,33,41)(H,32,35,40)/b31-22+/t20-/m0/s1
• InChIKey: OYQSFIOPTSKJDV-KHRYYVQLSA-N
• XLogP: 4.03
• TPSA: 149.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.96
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-2-pyridinyl]benzamide?

The IUPAC name of N-[3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-2-pyridinyl]benzamide (CID 142564360) is N-[3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-2-pyridinyl]benzamide.

What is the SMILES notation for N-[3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-2-pyridinyl]benzamide?

The canonical SMILES for N-[3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-2-pyridinyl]benzamide is [H]/N=C(\c1ccc(Cl)cc1)N(C[C@H](O)C(F)(F)F)C(=O)NCc1ncn(-c2cccnc2NC(=O)c2ccccc2)n1.

What is the InChIKey of N-[3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-2-pyridinyl]benzamide?

The InChIKey is OYQSFIOPTSKJDV-KHRYYVQLSA-N. The full InChI is InChI=1S/C26H22ClF3N8O3/c27-18-10-8-16(9-11-18)22(31)37(14-20(39)26(28,29)30)25(41)33-13-21-34-15-38(36-21)19-7-4-12-32-23(19)35-24(40)17-5-2-1-3-6-17/h1-12,15,20,31,39H,13-14H2,(H,33,41)(H,32,35,40)/b31-22+/t20-/m0/s1.

What are the key properties of N-[3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-2-pyridinyl]benzamide?

N-[3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-2-pyridinyl]benzamide has a molecular weight of 586.96 g/mol, XLogP of 4.03, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-2-pyridinyl]benzamide is sourced from PubChem (CID 142564360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).