4-[4-[2-(difluoromethyl)-4-hydroxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylic acid

C20H22F2N8O4 — CID 66839544

IUPAC4-[4-[2-(difluoromethyl)-4-hydroxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4c(O)cccc43)n2)CC1
InChIInChI=1S/C20H22F2N8O4/c21-15(22)16-23-14-12(2-1-3-13(14)31)30(16)19-25-17(27-4-6-29(7-5-27)20(32)33)24-18(26-19)28-8-10-34-11-9-28/h1-3,15,31H,4-11H2,(H,32,33)
InChIKeyBRSZZOBKZQIZIP-UHFFFAOYSA-N
MW476.44 g/mol
LogP1.49
Rot. Bonds4

About 4-[4-[2-(difluoromethyl)-4-hydroxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylic acid

4-[4-[2-(difluoromethyl)-4-hydroxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylic acid (PubChem CID 66839544) has the molecular formula C20H22F2N8O4 and a molecular weight of 476.44 g/mol. Its IUPAC name is 4-[4-[2-(difluoromethyl)-4-hydroxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[2-(difluoromethyl)-4-hydroxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylic acid
PubChem CID66839544
Molecular FormulaC20H22F2N8O4
Molecular Weight476.44 g/mol
Exact Mass476.17
IUPAC Name4-[4-[2-(difluoromethyl)-4-hydroxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4c(O)cccc43)n2)CC1
InChIInChI=1S/C20H22F2N8O4/c21-15(22)16-23-14-12(2-1-3-13(14)31)30(16)19-25-17(27-4-6-29(7-5-27)20(32)33)24-18(26-19)28-8-10-34-11-9-28/h1-3,15,31H,4-11H2,(H,32,33)
InChIKeyBRSZZOBKZQIZIP-UHFFFAOYSA-N
XLogP1.49
TPSA132.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.44
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

[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-methoxybenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]piperazine-1-carboxylic acid
CID 66839775
[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
1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-2-(difluoromethyl)benzimidazol-4-ol;yttrium
CID 59595943
4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N,N-dimethylpiperazine-1-carboxamide
CID 11955443
2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-methoxybenzimidazol-5-ol
CID 56593675
2-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxyethanol
CID 67546089
4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-piperidin-1-yl-1,3,5-triazin-2-yl]morpholine
CID 67527929
1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(dimethylamino)ethanone
CID 71527009
(2S)-1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(methylamino)propan-1-one
CID 71527008
2-chloro-1-[3-[[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidin-1-yl]ethanone
CID 58168430
3-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxypropan-1-amine
CID 46917848

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(difluoromethyl)-4-hydroxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-[2-(difluoromethyl)-4-hydroxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylic acid (CID 66839544) is 4-[4-[2-(difluoromethyl)-4-hydroxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[2-(difluoromethyl)-4-hydroxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-[2-(difluoromethyl)-4-hydroxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4c(O)cccc43)n2)CC1.
What is the InChIKey of 4-[4-[2-(difluoromethyl)-4-hydroxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylic acid?
The InChIKey is BRSZZOBKZQIZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N8O4/c21-15(22)16-23-14-12(2-1-3-13(14)31)30(16)19-25-17(27-4-6-29(7-5-27)20(32)33)24-18(26-19)28-8-10-34-11-9-28/h1-3,15,31H,4-11H2,(H,32,33).
What are the key properties of 4-[4-[2-(difluoromethyl)-4-hydroxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylic acid?
4-[4-[2-(difluoromethyl)-4-hydroxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylic acid has a molecular weight of 476.44 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(difluoromethyl)-4-hydroxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 66839544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).