4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine

C22H28F2N8O4S — CID 46917805

IUPAC4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESCOc1cccc2c1nc(C(F)F)n2-c1nc(NC2CCN(S(C)(=O)=O)CC2)nc(N2CCOCC2)n1
InChIInChI=1S/C22H28F2N8O4S/c1-35-16-5-3-4-15-17(16)26-19(18(23)24)32(15)22-28-20(27-21(29-22)30-10-12-36-13-11-30)25-14-6-8-31(9-7-14)37(2,33)34/h3-5,14,18H,6-13H2,1-2H3,(H,25,27,28,29)
InChIKeyVNFYPAZTVNOMAG-UHFFFAOYSA-N
MW538.58 g/mol
LogP1.83
Rot. Bonds7

About 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine

4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine (PubChem CID 46917805) has the molecular formula C22H28F2N8O4S and a molecular weight of 538.58 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
PubChem CID46917805
Molecular FormulaC22H28F2N8O4S
Molecular Weight538.58 g/mol
Exact Mass538.19
IUPAC Name4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESCOc1cccc2c1nc(C(F)F)n2-c1nc(NC2CCN(S(C)(=O)=O)CC2)nc(N2CCOCC2)n1
InChIInChI=1S/C22H28F2N8O4S/c1-35-16-5-3-4-15-17(16)26-19(18(23)24)32(15)22-28-20(27-21(29-22)30-10-12-36-13-11-30)25-14-6-8-31(9-7-14)37(2,33)34/h3-5,14,18H,6-13H2,1-2H3,(H,25,27,28,29)
InChIKeyVNFYPAZTVNOMAG-UHFFFAOYSA-N
XLogP1.83
TPSA127.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.58
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The IUPAC name of 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine (CID 46917805) is 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine is COc1cccc2c1nc(C(F)F)n2-c1nc(NC2CCN(S(C)(=O)=O)CC2)nc(N2CCOCC2)n1.
What is the InChIKey of 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The InChIKey is VNFYPAZTVNOMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N8O4S/c1-35-16-5-3-4-15-17(16)26-19(18(23)24)32(15)22-28-20(27-21(29-22)30-10-12-36-13-11-30)25-14-6-8-31(9-7-14)37(2,33)34/h3-5,14,18H,6-13H2,1-2H3,(H,25,27,28,29).
What are the key properties of 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine?
4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine has a molecular weight of 538.58 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 46917805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).