2-chloro-N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]propanamide

C24H29ClF2N8O3 — CID 90763950

About 2-chloro-N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]propanamide

2-chloro-N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]propanamide (PubChem CID 90763950) has the molecular formula C24H29ClF2N8O3 and a molecular weight of 551.00 g/mol. Its IUPAC name is 2-chloro-N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]propanamide.

Molecular Properties

• Compound Name: 2-chloro-N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]propanamide
• PubChem CID: 90763950
• Molecular Formula: C24H29ClF2N8O3
• Molecular Weight: 551.00 g/mol
• Exact Mass: 550.20
• IUPAC Name: 2-chloro-N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]propanamide
• SMILES: COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC(NC(=O)C(C)Cl)CC2)n1
• InChI: InChI=1S/C24H29ClF2N8O3/c1-14(25)21(36)28-15-6-8-33(9-7-15)22-30-23(34-10-12-38-13-11-34)32-24(31-22)35-16-4-3-5-17(37-2)18(16)29-20(35)19(26)27/h3-5,14-15,19H,6-13H2,1-2H3,(H,28,36)
• InChIKey: FTHPUNQHJLQEGX-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 110.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.00
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]propanamide?

The IUPAC name of 2-chloro-N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]propanamide (CID 90763950) is 2-chloro-N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]propanamide.

What is the SMILES notation for 2-chloro-N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]propanamide?

The canonical SMILES for 2-chloro-N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]propanamide is COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC(NC(=O)C(C)Cl)CC2)n1.

What is the InChIKey of 2-chloro-N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]propanamide?

The InChIKey is FTHPUNQHJLQEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF2N8O3/c1-14(25)21(36)28-15-6-8-33(9-7-15)22-30-23(34-10-12-38-13-11-34)32-24(31-22)35-16-4-3-5-17(37-2)18(16)29-20(35)19(26)27/h3-5,14-15,19H,6-13H2,1-2H3,(H,28,36).

What are the key properties of 2-chloro-N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]propanamide?

2-chloro-N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]propanamide has a molecular weight of 551.00 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]propanamide is sourced from PubChem (CID 90763950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).