2-chloro-N-[(3S)-1-[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-N-methylacetamide

C23H27ClF2N8O2 — CID 58168419

About 2-chloro-N-[(3S)-1-[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-N-methylacetamide

2-chloro-N-[(3S)-1-[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-N-methylacetamide (PubChem CID 58168419) has the molecular formula C23H27ClF2N8O2 and a molecular weight of 520.97 g/mol. Its IUPAC name is 2-chloro-N-[(3S)-1-[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(3S)-1-[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-N-methylacetamide
• PubChem CID: 58168419
• Molecular Formula: C23H27ClF2N8O2
• Molecular Weight: 520.97 g/mol
• Exact Mass: 520.19
• IUPAC Name: 2-chloro-N-[(3S)-1-[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-N-methylacetamide
• SMILES: Cc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CC[C@H](N(C)C(=O)CCl)C2)n1
• InChI: InChI=1S/C23H27ClF2N8O2/c1-14-4-3-5-16-18(14)27-20(19(25)26)34(16)23-29-21(32-8-10-36-11-9-32)28-22(30-23)33-7-6-15(13-33)31(2)17(35)12-24/h3-5,15,19H,6-13H2,1-2H3/t15-/m0/s1
• InChIKey: ZKYYNULCQJUYFP-HNNXBMFYSA-N
• XLogP: 2.57
• TPSA: 92.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.97
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3S)-1-[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-N-methylacetamide?

The IUPAC name of 2-chloro-N-[(3S)-1-[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-N-methylacetamide (CID 58168419) is 2-chloro-N-[(3S)-1-[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-N-methylacetamide.

What is the SMILES notation for 2-chloro-N-[(3S)-1-[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-N-methylacetamide?

The canonical SMILES for 2-chloro-N-[(3S)-1-[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-N-methylacetamide is Cc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CC[C@H](N(C)C(=O)CCl)C2)n1.

What is the InChIKey of 2-chloro-N-[(3S)-1-[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-N-methylacetamide?

The InChIKey is ZKYYNULCQJUYFP-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H27ClF2N8O2/c1-14-4-3-5-16-18(14)27-20(19(25)26)34(16)23-29-21(32-8-10-36-11-9-32)28-22(30-23)33-7-6-15(13-33)31(2)17(35)12-24/h3-5,15,19H,6-13H2,1-2H3/t15-/m0/s1.

What are the key properties of 2-chloro-N-[(3S)-1-[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-N-methylacetamide?

2-chloro-N-[(3S)-1-[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-N-methylacetamide has a molecular weight of 520.97 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(3S)-1-[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 58168419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).