tert-butyl 3-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-(3-hydroxypropyl)amino]piperidine-1-carboxylate

C29H40F2N8O5 — CID 67545781

About tert-butyl 3-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-(3-hydroxypropyl)amino]piperidine-1-carboxylate

tert-butyl 3-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-(3-hydroxypropyl)amino]piperidine-1-carboxylate (PubChem CID 67545781) has the molecular formula C29H40F2N8O5 and a molecular weight of 618.69 g/mol. Its IUPAC name is tert-butyl 3-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-(3-hydroxypropyl)amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-(3-hydroxypropyl)amino]piperidine-1-carboxylate
• PubChem CID: 67545781
• Molecular Formula: C29H40F2N8O5
• Molecular Weight: 618.69 g/mol
• Exact Mass: 618.31
• IUPAC Name: tert-butyl 3-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-(3-hydroxypropyl)amino]piperidine-1-carboxylate
• SMILES: COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N(CCCO)C2CCCN(C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C29H40F2N8O5/c1-29(2,3)44-28(41)37-11-6-8-19(18-37)38(12-7-15-40)26-33-25(36-13-16-43-17-14-36)34-27(35-26)39-20-9-5-10-21(42-4)22(20)32-24(39)23(30)31/h5,9-10,19,23,40H,6-8,11-18H2,1-4H3
• InChIKey: REXGIMIJIVEIMJ-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 131.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.69
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-(3-hydroxypropyl)amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-(3-hydroxypropyl)amino]piperidine-1-carboxylate (CID 67545781) is tert-butyl 3-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-(3-hydroxypropyl)amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-(3-hydroxypropyl)amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-(3-hydroxypropyl)amino]piperidine-1-carboxylate is COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N(CCCO)C2CCCN(C(=O)OC(C)(C)C)C2)n1.

What is the InChIKey of tert-butyl 3-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-(3-hydroxypropyl)amino]piperidine-1-carboxylate?

The InChIKey is REXGIMIJIVEIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F2N8O5/c1-29(2,3)44-28(41)37-11-6-8-19(18-37)38(12-7-15-40)26-33-25(36-13-16-43-17-14-36)34-27(35-26)39-20-9-5-10-21(42-4)22(20)32-24(39)23(30)31/h5,9-10,19,23,40H,6-8,11-18H2,1-4H3.

What are the key properties of tert-butyl 3-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-(3-hydroxypropyl)amino]piperidine-1-carboxylate?

tert-butyl 3-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-(3-hydroxypropyl)amino]piperidine-1-carboxylate has a molecular weight of 618.69 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-(3-hydroxypropyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 67545781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).