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

C20H24F2N8O3S — CID 46917423

IUPAC4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine
SMILESCS(=O)(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIInChI=1S/C20H24F2N8O3S/c1-34(31,32)29-8-6-27(7-9-29)18-24-19(28-10-12-33-13-11-28)26-20(25-18)30-15-5-3-2-4-14(15)23-17(30)16(21)22/h2-5,16H,6-13H2,1H3
InChIKeyXHGFHWGQSKQMPJ-UHFFFAOYSA-N
MW494.53 g/mol
LogP1.07
Rot. Bonds5

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

4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine (PubChem CID 46917423) has the molecular formula C20H24F2N8O3S and a molecular weight of 494.53 g/mol. Its IUPAC name is 4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine
PubChem CID46917423
Molecular FormulaC20H24F2N8O3S
Molecular Weight494.53 g/mol
Exact Mass494.17
IUPAC Name4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine
SMILESCS(=O)(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIInChI=1S/C20H24F2N8O3S/c1-34(31,32)29-8-6-27(7-9-29)18-24-19(28-10-12-33-13-11-28)26-20(25-18)30-15-5-3-2-4-14(15)23-17(30)16(21)22/h2-5,16H,6-13H2,1H3
InChIKeyXHGFHWGQSKQMPJ-UHFFFAOYSA-N
XLogP1.07
TPSA109.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

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CID 3071004
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CID 3071010
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CID 3071014
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CID 11955205
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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine?
The IUPAC name of 4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine (CID 46917423) is 4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine.
What is the SMILES notation for 4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine?
The canonical SMILES for 4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine is CS(=O)(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1.
What is the InChIKey of 4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine?
The InChIKey is XHGFHWGQSKQMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N8O3S/c1-34(31,32)29-8-6-27(7-9-29)18-24-19(28-10-12-33-13-11-28)26-20(25-18)30-15-5-3-2-4-14(15)23-17(30)16(21)22/h2-5,16H,6-13H2,1H3.
What are the key properties of 4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine?
4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine has a molecular weight of 494.53 g/mol, XLogP of 1.07, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine is sourced from PubChem (CID 46917423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).