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

C23H29F2N9O3 — CID 46917977

IUPACN-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]-2-(dimethylamino)acetamide
SMILESCN(C)CC(=O)Nc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C23H29F2N9O3/c1-31(2)14-17(35)26-15-4-3-5-16-18(15)27-20(19(24)25)34(16)23-29-21(32-6-10-36-11-7-32)28-22(30-23)33-8-12-37-13-9-33/h3-5,19H,6-14H2,1-2H3,(H,26,35)
InChIKeyAIUJZPOHOJAKBW-UHFFFAOYSA-N
MW517.54 g/mol
LogP1.32
Rot. Bonds7

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

N-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]-2-(dimethylamino)acetamide (PubChem CID 46917977) has the molecular formula C23H29F2N9O3 and a molecular weight of 517.54 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]-2-(dimethylamino)acetamide
PubChem CID46917977
Molecular FormulaC23H29F2N9O3
Molecular Weight517.54 g/mol
Exact Mass517.24
IUPAC NameN-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]-2-(dimethylamino)acetamide
SMILESCN(C)CC(=O)Nc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C23H29F2N9O3/c1-31(2)14-17(35)26-15-4-3-5-16-18(15)27-20(19(24)25)34(16)23-29-21(32-6-10-36-11-7-32)28-22(30-23)33-8-12-37-13-9-33/h3-5,19H,6-14H2,1-2H3,(H,26,35)
InChIKeyAIUJZPOHOJAKBW-UHFFFAOYSA-N
XLogP1.32
TPSA113.77 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.54
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]-2-(dimethylamino)acetamide (CID 46917977) is N-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]-2-(dimethylamino)acetamide is CN(C)CC(=O)Nc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1.
What is the InChIKey of N-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]-2-(dimethylamino)acetamide?
The InChIKey is AIUJZPOHOJAKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N9O3/c1-31(2)14-17(35)26-15-4-3-5-16-18(15)27-20(19(24)25)34(16)23-29-21(32-6-10-36-11-7-32)28-22(30-23)33-8-12-37-13-9-33/h3-5,19H,6-14H2,1-2H3,(H,26,35).
What are the key properties of N-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]-2-(dimethylamino)acetamide?
N-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]-2-(dimethylamino)acetamide has a molecular weight of 517.54 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 46917977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).