2-chloro-1-[4-[[4-[2-(difluoromethyl)-4-[3-(dimethylamino)propoxy]-2,3-dihydrobenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]piperidin-1-yl]ethanone;hydrochloride

C28H41Cl2F2N9O3 — CID 66839745

About 2-chloro-1-[4-[[4-[2-(difluoromethyl)-4-[3-(dimethylamino)propoxy]-2,3-dihydrobenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]piperidin-1-yl]ethanone;hydrochloride

2-chloro-1-[4-[[4-[2-(difluoromethyl)-4-[3-(dimethylamino)propoxy]-2,3-dihydrobenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]piperidin-1-yl]ethanone;hydrochloride (PubChem CID 66839745) has the molecular formula C28H41Cl2F2N9O3 and a molecular weight of 660.60 g/mol. Its IUPAC name is 2-chloro-1-[4-[[4-[2-(difluoromethyl)-4-[3-(dimethylamino)propoxy]-2,3-dihydrobenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]piperidin-1-yl]ethanone;hydrochloride.

Molecular Properties

• Compound Name: 2-chloro-1-[4-[[4-[2-(difluoromethyl)-4-[3-(dimethylamino)propoxy]-2,3-dihydrobenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]piperidin-1-yl]ethanone;hydrochloride
• PubChem CID: 66839745
• Molecular Formula: C28H41Cl2F2N9O3
• Molecular Weight: 660.60 g/mol
• Exact Mass: 659.27
• IUPAC Name: 2-chloro-1-[4-[[4-[2-(difluoromethyl)-4-[3-(dimethylamino)propoxy]-2,3-dihydrobenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]piperidin-1-yl]ethanone;hydrochloride
• SMILES: CN(C)CCCOc1cccc2c1NC(C(F)F)N2c1nc(N2CCOCC2)nc(N(C)C2CCN(C(=O)CCl)CC2)n1.Cl
• InChI: InChI=1S/C28H40ClF2N9O3.ClH/c1-36(2)10-5-15-43-21-7-4-6-20-23(21)32-25(24(30)31)40(20)28-34-26(33-27(35-28)39-13-16-42-17-14-39)37(3)19-8-11-38(12-9-19)22(41)18-29;/h4,6-7,19,24-25,32H,5,8-18H2,1-3H3;1H
• InChIKey: DMGJXJVIVVEXLH-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 102.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.60
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-[[4-[2-(difluoromethyl)-4-[3-(dimethylamino)propoxy]-2,3-dihydrobenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]piperidin-1-yl]ethanone;hydrochloride?

The IUPAC name of 2-chloro-1-[4-[[4-[2-(difluoromethyl)-4-[3-(dimethylamino)propoxy]-2,3-dihydrobenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]piperidin-1-yl]ethanone;hydrochloride (CID 66839745) is 2-chloro-1-[4-[[4-[2-(difluoromethyl)-4-[3-(dimethylamino)propoxy]-2,3-dihydrobenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]piperidin-1-yl]ethanone;hydrochloride.

What is the SMILES notation for 2-chloro-1-[4-[[4-[2-(difluoromethyl)-4-[3-(dimethylamino)propoxy]-2,3-dihydrobenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]piperidin-1-yl]ethanone;hydrochloride?

The canonical SMILES for 2-chloro-1-[4-[[4-[2-(difluoromethyl)-4-[3-(dimethylamino)propoxy]-2,3-dihydrobenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]piperidin-1-yl]ethanone;hydrochloride is CN(C)CCCOc1cccc2c1NC(C(F)F)N2c1nc(N2CCOCC2)nc(N(C)C2CCN(C(=O)CCl)CC2)n1.Cl.

What is the InChIKey of 2-chloro-1-[4-[[4-[2-(difluoromethyl)-4-[3-(dimethylamino)propoxy]-2,3-dihydrobenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]piperidin-1-yl]ethanone;hydrochloride?

The InChIKey is DMGJXJVIVVEXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40ClF2N9O3.ClH/c1-36(2)10-5-15-43-21-7-4-6-20-23(21)32-25(24(30)31)40(20)28-34-26(33-27(35-28)39-13-16-42-17-14-39)37(3)19-8-11-38(12-9-19)22(41)18-29;/h4,6-7,19,24-25,32H,5,8-18H2,1-3H3;1H.

What are the key properties of 2-chloro-1-[4-[[4-[2-(difluoromethyl)-4-[3-(dimethylamino)propoxy]-2,3-dihydrobenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]piperidin-1-yl]ethanone;hydrochloride?

2-chloro-1-[4-[[4-[2-(difluoromethyl)-4-[3-(dimethylamino)propoxy]-2,3-dihydrobenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]piperidin-1-yl]ethanone;hydrochloride has a molecular weight of 660.60 g/mol, XLogP of 3.28, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1-[4-[[4-[2-(difluoromethyl)-4-[3-(dimethylamino)propoxy]-2,3-dihydrobenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]piperidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 66839745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).