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

C21H25F2N7O4 — CID 67546089

IUPAC2-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxyethanol
SMILESOCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C21H25F2N7O4/c22-17(23)18-24-16-14(2-1-3-15(16)34-13-8-31)30(18)21-26-19(28-4-9-32-10-5-28)25-20(27-21)29-6-11-33-12-7-29/h1-3,17,31H,4-13H2
InChIKeyAWZJYBJOMCIDDP-UHFFFAOYSA-N
MW477.47 g/mol
LogP1.19
Rot. Bonds7

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

2-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxyethanol (PubChem CID 67546089) has the molecular formula C21H25F2N7O4 and a molecular weight of 477.47 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxyethanol.

Molecular Properties

Compound Name2-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxyethanol
PubChem CID67546089
Molecular FormulaC21H25F2N7O4
Molecular Weight477.47 g/mol
Exact Mass477.19
IUPAC Name2-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxyethanol
SMILESOCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C21H25F2N7O4/c22-17(23)18-24-16-14(2-1-3-15(16)34-13-8-31)30(18)21-26-19(28-4-9-32-10-5-28)25-20(27-21)29-6-11-33-12-7-29/h1-3,17,31H,4-13H2
InChIKeyAWZJYBJOMCIDDP-UHFFFAOYSA-N
XLogP1.19
TPSA110.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.47
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

3-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxypropan-1-amine
CID 46917848
4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-piperidin-1-yl-1,3,5-triazin-2-yl]morpholine
CID 67527929
4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]aniline
CID 53488104
1-[4-[[4-[4-butoxy-2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]piperidin-1-yl]-2-chloroethanone
CID 58168384
[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]carbamic acid
CID 67547350
4-[4-[2-(difluoromethyl)-4-hydroxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylic acid
CID 66839544
2-chloro-N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]propanamide
CID 90763950
N-chloro-N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanesulfonamide
CID 87113969
[2-[[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]amino]-2-oxoethyl]carbamic acid
CID 67546952
4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-N-(piperidin-4-ylmethyl)-1,3,5-triazin-2-amine
CID 66698095
4-[4-[2-(difluoromethyl)-4,5-dimethoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine
CID 56595685
4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-[2-[2-(dimethylamino)ethyl]pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 66852298

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxyethanol?
The IUPAC name of 2-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxyethanol (CID 67546089) is 2-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxyethanol.
What is the SMILES notation for 2-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxyethanol?
The canonical SMILES for 2-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxyethanol is OCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1.
What is the InChIKey of 2-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxyethanol?
The InChIKey is AWZJYBJOMCIDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N7O4/c22-17(23)18-24-16-14(2-1-3-15(16)34-13-8-31)30(18)21-26-19(28-4-9-32-10-5-28)25-20(27-21)29-6-11-33-12-7-29/h1-3,17,31H,4-13H2.
What are the key properties of 2-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxyethanol?
2-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxyethanol has a molecular weight of 477.47 g/mol, XLogP of 1.19, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxyethanol is sourced from PubChem (CID 67546089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).