4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine

C21H26F2N8O4S — CID 46917424

IUPAC4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine
SMILESCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C21H26F2N8O4S/c1-34-15-5-3-4-14-16(15)24-18(17(22)23)31(14)21-26-19(25-20(27-21)29-10-12-35-13-11-29)28-6-8-30(9-7-28)36(2,32)33/h3-5,17H,6-13H2,1-2H3
InChIKeyONOXYKBOLXDGLJ-UHFFFAOYSA-N
MW524.55 g/mol
LogP1.07
Rot. Bonds6

About 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine

4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine (PubChem CID 46917424) has the molecular formula C21H26F2N8O4S and a molecular weight of 524.55 g/mol. Its IUPAC name is 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine
PubChem CID46917424
Molecular FormulaC21H26F2N8O4S
Molecular Weight524.55 g/mol
Exact Mass524.18
IUPAC Name4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine
SMILESCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C21H26F2N8O4S/c1-34-15-5-3-4-14-16(15)24-18(17(22)23)31(14)21-26-19(25-20(27-21)29-10-12-35-13-11-29)28-6-8-30(9-7-28)36(2,32)33/h3-5,17H,6-13H2,1-2H3
InChIKeyONOXYKBOLXDGLJ-UHFFFAOYSA-N
XLogP1.07
TPSA118.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.55
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine?
The IUPAC name of 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine (CID 46917424) is 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine.
What is the SMILES notation for 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine?
The canonical SMILES for 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine is COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(C)(=O)=O)CC2)n1.
What is the InChIKey of 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine?
The InChIKey is ONOXYKBOLXDGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N8O4S/c1-34-15-5-3-4-14-16(15)24-18(17(22)23)31(14)21-26-19(25-20(27-21)29-10-12-35-13-11-29)28-6-8-30(9-7-28)36(2,32)33/h3-5,17H,6-13H2,1-2H3.
What are the key properties of 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine?
4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine has a molecular weight of 524.55 g/mol, XLogP of 1.07, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine is sourced from PubChem (CID 46917424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).