1-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]-3-pyrrolidin-1-ylpropan-2-one

C28H36F2N8O2 — CID 161486329

IUPAC1-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]-3-pyrrolidin-1-ylpropan-2-one
SMILESO=C(CC1CCC(Nc2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1)CN1CCCC1
InChIInChI=1S/C28H36F2N8O2/c29-24(30)25-32-22-5-1-2-6-23(22)38(25)28-34-26(33-27(35-28)37-13-15-40-16-14-37)31-20-9-7-19(8-10-20)17-21(39)18-36-11-3-4-12-36/h1-2,5-6,19-20,24H,3-4,7-18H2,(H,31,33,34,35)
InChIKeyWFAFXKUZCWIOFX-UHFFFAOYSA-N
MW554.65 g/mol
LogP4.01
Rot. Bonds9

About 1-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]-3-pyrrolidin-1-ylpropan-2-one

1-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]-3-pyrrolidin-1-ylpropan-2-one (PubChem CID 161486329) has the molecular formula C28H36F2N8O2 and a molecular weight of 554.65 g/mol. Its IUPAC name is 1-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]-3-pyrrolidin-1-ylpropan-2-one.

Molecular Properties

Compound Name1-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]-3-pyrrolidin-1-ylpropan-2-one
PubChem CID161486329
Molecular FormulaC28H36F2N8O2
Molecular Weight554.65 g/mol
Exact Mass554.29
IUPAC Name1-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]-3-pyrrolidin-1-ylpropan-2-one
SMILESO=C(CC1CCC(Nc2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1)CN1CCCC1
InChIInChI=1S/C28H36F2N8O2/c29-24(30)25-32-22-5-1-2-6-23(22)38(25)28-34-26(33-27(35-28)37-13-15-40-16-14-37)31-20-9-7-19(8-10-20)17-21(39)18-36-11-3-4-12-36/h1-2,5-6,19-20,24H,3-4,7-18H2,(H,31,33,34,35)
InChIKeyWFAFXKUZCWIOFX-UHFFFAOYSA-N
XLogP4.01
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]-3-pyrrolidin-1-ylpropan-2-one with MolForge

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Related Compounds

1-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]butan-2-one
CID 159700704
N-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]-2-methoxyacetamide
CID 67980102
3-[3-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidine-1-carbonyl]cyclohexan-1-one
CID 149464802
4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N,N-dimethylpiperazine-1-carboxamide
CID 11955443
1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-3-amine
CID 134147858
1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-[2-(trifluoromethyl)phenyl]piperidin-4-amine
CID 121354718
4-[3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]propyl]cyclohexane-1-carboxamide
CID 118892198
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
4-[4-chloro-6-[2-(difluoromethyl)benzimidazol-1-yl]-1,3,5-triazin-2-yl]morpholine
CID 22036872
2-amino-1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-1-yl]ethanone
CID 134138249
4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-sulfinic acid
CID 118638783

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]-3-pyrrolidin-1-ylpropan-2-one?
The IUPAC name of 1-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]-3-pyrrolidin-1-ylpropan-2-one (CID 161486329) is 1-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]-3-pyrrolidin-1-ylpropan-2-one.
What is the SMILES notation for 1-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]-3-pyrrolidin-1-ylpropan-2-one?
The canonical SMILES for 1-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]-3-pyrrolidin-1-ylpropan-2-one is O=C(CC1CCC(Nc2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1)CN1CCCC1.
What is the InChIKey of 1-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]-3-pyrrolidin-1-ylpropan-2-one?
The InChIKey is WFAFXKUZCWIOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N8O2/c29-24(30)25-32-22-5-1-2-6-23(22)38(25)28-34-26(33-27(35-28)37-13-15-40-16-14-37)31-20-9-7-19(8-10-20)17-21(39)18-36-11-3-4-12-36/h1-2,5-6,19-20,24H,3-4,7-18H2,(H,31,33,34,35).
What are the key properties of 1-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]-3-pyrrolidin-1-ylpropan-2-one?
1-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]-3-pyrrolidin-1-ylpropan-2-one has a molecular weight of 554.65 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]-3-pyrrolidin-1-ylpropan-2-one is sourced from PubChem (CID 161486329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).