(2R,3S)-4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,3-dimethylmorpholine

C21H25F2N7O2 — CID 42613855

IUPAC(2R,3S)-4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,3-dimethylmorpholine
SMILESC[C@H]1OCCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)[C@H]1C
InChIInChI=1S/C21H25F2N7O2/c1-13-14(2)32-12-9-29(13)20-25-19(28-7-10-31-11-8-28)26-21(27-20)30-16-6-4-3-5-15(16)24-18(30)17(22)23/h3-6,13-14,17H,7-12H2,1-2H3/t13-,14+/m0/s1
InChIKeyJYAOEIRPRNGGAQ-UONOGXRCSA-N
MW445.47 g/mol
LogP2.60
Rot. Bonds4

About (2R,3S)-4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,3-dimethylmorpholine

(2R,3S)-4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,3-dimethylmorpholine (PubChem CID 42613855) has the molecular formula C21H25F2N7O2 and a molecular weight of 445.47 g/mol. Its IUPAC name is (2R,3S)-4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,3-dimethylmorpholine.

Molecular Properties

Compound Name(2R,3S)-4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,3-dimethylmorpholine
PubChem CID42613855
Molecular FormulaC21H25F2N7O2
Molecular Weight445.47 g/mol
Exact Mass445.20
IUPAC Name(2R,3S)-4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,3-dimethylmorpholine
SMILESC[C@H]1OCCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)[C@H]1C
InChIInChI=1S/C21H25F2N7O2/c1-13-14(2)32-12-9-29(13)20-25-19(28-7-10-31-11-8-28)26-21(27-20)30-16-6-4-3-5-15(16)24-18(30)17(22)23/h3-6,13-14,17H,7-12H2,1-2H3/t13-,14+/m0/s1
InChIKeyJYAOEIRPRNGGAQ-UONOGXRCSA-N
XLogP2.60
TPSA81.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (2R,3S)-4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,3-dimethylmorpholine with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2,3-dimethylmorpholin-4-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]-2-methoxyethanone
CID 57494259
tert-butyl-[2-(difluoromethyl)-1-[4-[(2R,3S)-2,3-dimethylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]benzimidazol-5-yl]oxy-dimethylsilane
CID 69356430
4-[4-chloro-6-[2-(difluoromethyl)benzimidazol-1-yl]-1,3,5-triazin-2-yl]morpholine
CID 22036872
4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-ethylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine
CID 54577773
1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-3-amine
CID 134147858
4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-sulfinic acid
CID 118638783
4-[2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,3-dimethylmorpholine
CID 57449573
4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N,N-dimethylpiperazine-1-carboxamide
CID 11955443
(3S)-4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-methylmorpholine
CID 90226403
4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-pyridin-3-yloxy-1,3,5-triazin-2-yl]morpholine
CID 58102783
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

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,3-dimethylmorpholine?
The IUPAC name of (2R,3S)-4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,3-dimethylmorpholine (CID 42613855) is (2R,3S)-4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,3-dimethylmorpholine.
What is the SMILES notation for (2R,3S)-4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,3-dimethylmorpholine?
The canonical SMILES for (2R,3S)-4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,3-dimethylmorpholine is C[C@H]1OCCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)[C@H]1C.
What is the InChIKey of (2R,3S)-4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,3-dimethylmorpholine?
The InChIKey is JYAOEIRPRNGGAQ-UONOGXRCSA-N. The full InChI is InChI=1S/C21H25F2N7O2/c1-13-14(2)32-12-9-29(13)20-25-19(28-7-10-31-11-8-28)26-21(27-20)30-16-6-4-3-5-15(16)24-18(30)17(22)23/h3-6,13-14,17H,7-12H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of (2R,3S)-4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,3-dimethylmorpholine?
(2R,3S)-4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,3-dimethylmorpholine has a molecular weight of 445.47 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,3-dimethylmorpholine is sourced from PubChem (CID 42613855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).